Publications for Catherine Stampfl
Publications for Catherine Stampfl
2016
Tawfik, S., Cui, X., Ringer, S., Stampfl, C.
(2016). Communication: Electrical rectification
of C59N: The role of anchoring and doping sites.
Journal of Chemical Physics, 144(2). <a
href="http://dx.doi.org/10.1063/1.4940142">[Mo
re Information]</a>
Tawfik, S., Cui, X., Ringer, S., Stampfl, C.
(2016). Enhanced oscillatory rectification and
negative differential resistance in pentamantane
diamondoid-cumulene systems. Nanoscale, 8(6),
3461-3466. <a
href="http://dx.doi.org/10.1039/c5nr07467c">[M
ore Information]</a>
Weston, L., Cui, X., Ringer, S., Stampfl, C.
(2016). Multiferroic crossover in perovskite
oxides. Physical Review B (Condensed Matter
and Materials Physics), 93(16), 1-11. <a
href="http://dx.doi.org/10.1103/PhysRevB.93.16
5210">[More Information]</a>
Kim, C., Soon, A., Stampfl, C. (2016).
Unraveling the origins of conduction band valley
degeneracies in Mg2Si1-xSnx thermoelectrics.
Physical Chemistry Chemical Physics, 18(2),
939-946. <a
href="http://dx.doi.org/10.1039/c5cp06163f">[M
ore Information]</a>
2015
Weston, L., Cui, X., Ringer, S., Stampfl, C.
(2015). Bistable Magnetism and Potential for
Voltage-Induced Spin Crossover in Dilute
Magnetic Ferroelectrics. Physical Review
Letters, 114(24), 1-4. <a
href="http://dx.doi.org/10.1103/PhysRevLett.114
.247601">[More Information]</a>
Tawfik, S., Cui, X., Ringer, S., Stampfl, C.
(2015). High On/Off Conductance Switching
Ratio via H-Tautomerization in Quinone.
Journal of Chemical Theory and Computation,
11(9), 4154-4158. <a
href="http://dx.doi.org/10.1021/acs.jctc.5b00505
">[More Information]</a>
Jones, T., Rocha, T., Knop-Gericke, A., Stampfl,
C., Schlögl, R., Piccinin, S. (2015). Insights into
the Electronic Structure of the Oxygen Species
Active in Alkene Epoxidation on Silver. ACS
Catalysis, 5(10), 5846-5850. <a
href="http://dx.doi.org/10.1021/acscatal.5b01543
">[More Information]</a>
Lyle, M., Warschkow, O., Delley, B., Stampfl,
C. (2015). Molecular adsorption and methanol
synthesis on the oxidized Cu/ZnO(0001) surface.
Surface Science, 641, 97-104. <a
href="http://dx.doi.org/10.1016/j.susc.2015.05.0
10">[More Information]</a>
Tawfik, S., Cui, X., Ringer, S., Stampfl, C.
(2015). Multiple CO2 capture in stable
metal-doped graphene: a theoretical trend study.
RSC Advances, 5(63), 50975-50982. <a
href="http://dx.doi.org/10.1039/c5ra09876a">[M
ore Information]</a>
Tawfik, S., Cui, X., Carter, D., Ringer, S.,
Stampfl, C. (2015). Sensing sulfur-containing
gases using titanium and tin decorated zigzag
graphene nanoribbons from first-principles.
Physical Chemistry Chemical Physics, 17(10),
6925-6932. <a
href="http://dx.doi.org/10.1039/c4cp05919k">[
More Information]</a>
Weston, L., Janotti, A., Cui, X., Himmetoglu, B.,
Stampfl, C., Van de Walle, C. (2015). Structural
and electronic properties of SrZrO3 and
Sr(Ti,Zr) O3 alloys. Physical Review B
(Condensed Matter and Materials Physics),
92(8), 1-7. <a
href="http://dx.doi.org/10.1103/PhysRevB.92.08
5201">[More Information]</a>
Jones, T., Rocha, T., Knop-Gericke, A., Stampfl,
C., Schlogl, R., Piccinin, S. (2015).
Thermodynamic and spectroscopic properties of
oxygen on silver under an oxygen atmosphere.
Physical Chemistry Chemical Physics, 17(14),
9288-9312. <a
href="http://dx.doi.org/10.1039/c5cp00342c">[
More Information]</a>
2014
Cousland, G., Cui, X., Smith, A., Stampfl, C.,
Wong, L., Tayebjee, M., Yu, D., Triani, G.,
Evans, P., Ruppender, H., Stampfl, A., et al
(2014). A medium-energy photoemission and
ab-initio investigation of cubic yttria-stabilised
zirconia. Journal of Applied Physics, 115(14),
1-11. <a
href="http://dx.doi.org/10.1063/1.4870042">[Mo
re Information]</a>
Jones, T., Rocha, T., Knop-Gericke, A., Stampfl,
C., Schlogl, R., Piccinin, S. (2014). Adsorbate
induced vacancy formation on silver surfaces.
Physical Chemistry Chemical Physics, 16(19),
9002-9014. <a
href="http://dx.doi.org/10.1039/c4cp00778f">[M
ore Information]</a>
Fronzi, M., Piccinin, S., Delley, B., Traversa, E.,
Stampfl, C. (2014). CHx adsorption (x = 1-4)
and thermodynamic stability on the CeO2(111)
surface: A first-principles investigation. RSC
Advances, 4(24), 12245-12251. <a
href="http://dx.doi.org/10.1039/C4RA01224K">
[More Information]</a>
Weston, L., Cui, X., Ringer, S., Stampfl, C.
(2014). Density-functional prediction of a
surface magnetic phase in SrTiO3/LaAlO3
Publications for Catherine Stampfl
heterostructures induced by al vacancies.
Physical Review Letters, 113(18), 1-5. <a
href="http://dx.doi.org/10.1103/PhysRevLett.113
.186401">[More Information]</a>
Cousland, G., Cui, X., Ringer, S., Smith, A.,
Stampfl, A., Stampfl, C. (2014). Electronic and
vibrational properties of yttria-stabilised zirconia
from first-principles for 10-40 mol% Y2O3.
Journal of Physics and Chemistry of Solids,
75(11), 1252-1264. <a
href="http://dx.doi.org/10.1016/j.jpcs.2014.05.01
5">[More Information]</a>
Weston, L., Janotti, A., Cui, X., Stampfl, C., Van
de Walle, C. (2014). Hybrid functional
calculations of point defects and hydrogen in
SrZrO3. Physical Review B (Condensed Matter
and Materials Physics), 89(18),
184109-1-184109-8. <a
href="http://dx.doi.org/10.1103/PhysRevB.89.18
4109">[More Information]</a>
Cousland, G., Mole, R., Elcombe, M., Cui, X.,
Smith, A., Stampfl, C., Stampfl, A. (2014).
Investigation of the vibrational properties of
cubic yttria-stabilized zirconia: A combined
experimental and theoretical study. Journal of
Physics and Chemistry of Solids, 75(3), 351-357.
<a
href="http://dx.doi.org/10.1016/j.jpcs.2013.10.01
2">[More Information]</a>
Richter, N., Kim, C., Stampfl, C., Soon, A.
(2014). Re-visiting the O/Cu(111) system-when
metastable surface oxides could become an
issue!. Physical Chemistry Chemical Physics,
16(48), 26735-26740. <a
href="http://dx.doi.org/10.1039/c4cp04473h">[
More Information]</a>
Szlachetko, J., Sá, J., Nachtegaal, M., Hartfelder,
U., Dousse, J., Hoszowska, J., Abreu Fernandes,
D., Shi, H., Stampfl, C. (2014). Real time
determination of the electronic structure of
unstable reaction intermediates during Au2O3
reduction. Journal of Physical Chemistry Letters,
5(1), 80-84. <a
href="http://dx.doi.org/10.1021/jz402309s">[Mo
re Information]</a>
Li, C., Winzer, T., Walsh, A., Yan, B., Stampfl,
C., Soon, A. (2014). Stacking-dependent
energetics and electronic structure of ultrathin
polymorphic V2VI3 topological insulator
nanofilms. Physical Review B (Condensed
Matter and Materials Physics), 90(7), 1-7. <a
href="http://dx.doi.org/10.1103/PhysRevB.90.07
5438">[More Information]</a>
Physics, 13(8), 1707-1712. <a
href="http://dx.doi.org/10.1016/j.cap.2013.06.01
9">[More Information]</a>
Cui, X., Li, L., Zheng, R., Liu, Z., Stampfl, C.,
Ringer, S. (2013). Graphene based dots and
antidots: a comparative study from first
principles. Journal of Nanoscience and
Nanotechnology, 13(2), 1251-1255. <a
href="http://dx.doi.org/10.1166/jnn.2013.6118">
[More Information]</a>
Fair, K., Cui, X., Li, L., Shieh, C., Zheng, R.,
Liu, Z., Delley, B., Ford, M., Ringer, S., Stampfl,
C. (2013). Hydrogen adsorption capacity of
adatoms on double carbon vacancies of
graphene: A trend study from first principles.
Physical Review B (Condensed Matter and
Materials Physics), 87(1), 1-7. <a
href="http://dx.doi.org/10.1103/PhysRevB.87.01
4102">[More Information]</a>
Fernandez Hevia, D., Stampfl, C., Viñes, F.,
Illas, F. (2013). Microscopic origin of n-type
behavior in Si-doped AlN. Physical Review B
(Condensed Matter and Materials Physics),
88(8), 1-6. <a
href="http://dx.doi.org/10.1103/PhysRevB.88.08
5202">[More Information]</a>
Zhang, R., Kim, C., Yu, B., Stampfl, C., Soon,
A. (2013). Mitigation of CO poisoning on
functionalized Pt-TiN surfaces. Physical
Chemistry Chemical Physics, 15(44),
19450-19456. <a
href="http://dx.doi.org/10.1039/c3cp53334d">[
More Information]</a>
Jones, T., Piccinin, S., Stampfl, C. (2013).
Relativity and the nobility of gold. Materials
Chemistry and Physics, 141(1), 14-17. <a
href="http://dx.doi.org/10.1016/j.matchemphys.2
013.04.049">[More Information]</a>
2012
Zhang, R., Kim, C., Delley, B., Stampfl, C.,
Soon, A. (2012). A first-principles study of
ultrathin nanofilms of MgO-supported TiN.
Physical Chemistry Chemical Physics, 14(7),
2462-2467. <a
href="http://dx.doi.org/10.1039/c2cp23534j">[M
ore Information]</a>
2013
Weston, L., Cui, X., Delley, B., Stampfl, C.
(2012). Band offsets and polarization effects in
wurtzite ZnO/Mg 0.25 Zn 0.75 O superlattices
from first principles. Physical Review B
(Condensed Matter and Materials Physics),
86(20), 1-9. <a
href="http://dx.doi.org/10.1103/PhysRevB.86.20
5322">[More Information]</a>
Soon, A., Wallman, J., Delley, B., Stampfl, C.
(2013). Early transition metal dopants in cuprous
oxide: To spin or not to spin. Current Applied
Lee, T., Delley, B., Stampfl, C., Soon, A. (2012).
Environment-dependent nanomorphology of
TiN: the influence of surface vacancies.
Publications for Catherine Stampfl
Nanoscale, 4(16), 5183-5188. <a
href="http://dx.doi.org/10.1039/c2nr31266b">[
More Information]</a>
Cui, X., Soon, A., Phillips, A., Zheng, R., Liu,
Z., Delley, B., Ringer, S., Stampfl, C. (2012).
First principles study of 3d transition metal
doped Cu3N. Journal of Magnetism and
Magnetic Materials, 324(19), 3138-3143. <a
href="http://dx.doi.org/10.1016/j.jmmm.2012.05.
021">[More Information]</a>
Fulcher, B., Cui, X., Delley, B., Stampfl, C.
(2012). Hardness analysis of cubic metal
mononitrides from first principles. Physical
Review B (Condensed Matter and Materials
Physics), 85(18), 184106-1-184106-9. <a
href="http://dx.doi.org/10.1103/PhysRevB.85.18
4106">[More Information]</a>
Li, L., Guo, Y., Cui, X., Zheng, R., Ohtani, K.,
Kong, C., Ceguerra, A., Moody, M., Ye, J., Tan,
H., Stampfl, C., Ringer, S., et al (2012).
Magnetism of Co-doped ZnO epitaxially grown
on a ZnO substrate. Physical Review B
(Condensed Matter and Materials Physics),
85(17), 1-8. <a
href="http://dx.doi.org/10.1103/PhysRevB.85.17
4430">[More Information]</a>
Lee, T., Lee, S., Kim, Y., Jang, W., Oh, J., Baik,
H., Stampfl, C., Soon, A., Myoung, J. (2012).
Playing with Dimensions: Rational Design for
Heteroepitaxial p-n Junctions. Nano Letters: a
journal dedicated to nanoscience and
nanotechnology, 12(1), 68-76. <a
href="http://dx.doi.org/10.1021/nl202963z">[Mo
re Information]</a>
Stampfl, C., Freeman, A. (2012). Structure and
stability of transition metal nitride interfaces
from first-principles: AlN/VN, AlN/TiN, and
VN/TiN. Applied Surface Science, 258(15),
5638-5645. <a
href="http://dx.doi.org/10.1016/j.apsusc.2012.02.
046">[More Information]</a>
Zhang, R., Lee, T., Yu, B., Stampfl, C., Soon, A.
(2012). The role of titanium nitride supports for
single-atom platinum-based catalysts in fuel cell
technology. Physical Chemistry Chemical
Physics, 14(48), 16552-16557. <a
href="http://dx.doi.org/10.1039/c2cp41392b">[
More Information]</a>
Carter, D., Fuchs, M., Stampfl, C. (2012).
Vacancies in GaN bulk and nanowires: Effect of
self-interaction corrections. Journal of Physics:
Condensed Matter, 24(25), 1-8. <a
href="http://dx.doi.org/10.1088/0953-8984/24/25
/255801">[More Information]</a>
2011
Shieh, C., Cui, X., Delley, B., Stampfl, C.
(2011). Built-in electric fields and valence band
offsets in InN/GaN(0001) superlattices:
First-principles investigations. Journal of
Applied Physics, 109(8), 083721-1-083721-8. <a
href="http://dx.doi.org/10.1063/1.3573499">[Mo
re Information]</a>
Warschkow, O., Chuasiripattana, K., Lyle, M.,
Delley, B., Stampfl, C. (2011). Cu/ZnO(0001)
under oxidating and reducing conditions: A
first-principles survey of surface structures.
Physical Review B (Condensed Matter and
Materials Physics), 84, 125311-1-125311-25. <a
href="http://dx.doi.org/10.1103/PhysRevB.84.12
5311">[More Information]</a>
Duan, X., Stampfl, C., Bilek, M., McKenzie, D.,
Wei, S. (2011). Design of shallow acceptors in
ZnO through early transition metals codoped
with N acceptors. Physical Review B (Condensed
Matter and Materials Physics), 83(8),
085202-1-085202-8. <a
href="http://dx.doi.org/10.1103/PhysRevB.83.08
5202">[More Information]</a>
Cui, X., Zheng, R., Liu, Z., Li, L., Delley, B.,
Stampfl, C., Ringer, S. (2011). Magic numbers
of nanoholes in graphene: Tunable magnetism
and semiconductivity. Physical Review B
(Condensed Matter and Materials Physics),
84(12), 125410-1-125410-7. <a
href="http://dx.doi.org/10.1103/PhysRevB.84.12
5410">[More Information]</a>
Cui, X., Zheng, R., Liu, Z., Li, L., Stampfl, C.,
Ringer, S. (2011). Quantification of graphene
based core/shell quantum dots from first
principles. Applied Physics Letters, 99(18),
183102-1-183102-3. <a
href="http://dx.doi.org/10.1063/1.3657488">[Mo
re Information]</a>
2010
Alterawneh, M., Radny, M., Smith, P., Mackie,
J., Kennedy, E., Dlugogorski, B., Soon, A.,
Stampfl, C. (2010). Adsorption of
2-chlorophenol on Cu2O(111)-Cu-CUS: A
first-principles density functional study. Applied
Surface Science, 256(15), 4764-4770. <a
href="http://dx.doi.org/10.1016/j.apsusc.2010.01.
101">[More Information]</a>
Piccinin, S., Zafeiratos, S., Stampfl, C., Hansen,
T., Havecker, M., Teschner, D., Bukhtiyarov, V.,
Girgsdies, F., Knop-Gericke, A., Schlogl, R., et
al (2010). Alloy Catalyst in a Reactive
Environment: The Example of Ag-Cu Particles
for Ethylene Epoxidation. Physical Review
Letters, 104(3), 035503-1-035503-4. <a
href="http://dx.doi.org/10.1103/PhysRevLett.104
.035503">[More Information]</a>
Cui, X., Delley, B., Stampfl, C. (2010). Band gap
engineering of wurtzite and zinc-blende
GaN/AlN superlattices from first principles.
Publications for Catherine Stampfl
Journal of Applied Physics, 108(10),
103701-1-103701-10. <a
href="http://dx.doi.org/10.1063/1.3505752">[Mo
re Information]</a>
Gladys, M., Kambali, I., Karolewski, M., Soon,
A., Stampfl, C., O'Connor, D. (2010).
Comparison of hydrogen and deuterium
adsorption on Pd(100). Journal of Chemical
Physics, 132(2), 024714-1-024714-8. <a
href="http://dx.doi.org/10.1063/1.3292686">[Mo
re Information]</a>
Cui, X., Carter, D., Fuchs, M., Delley, B., Wei,
S., Freeman, A., Stampfl, C. (2010).
Continuously tunable band gap in GaN/AlN
(0001) superlattices via built-in electric field.
Physical Review B (Condensed Matter and
Materials Physics), 81(15), 155301-1-155301-5.
<a
href="http://dx.doi.org/10.1103/PhysRevB.81.15
5301">[More Information]</a>
Lyle, M., Warschkow, O., Delley, B., Stampfl,
C. (2010). Coverage and charge-state dependent
adsorption of carbon monoxide on the zinc oxide
(0001) surface. Physical Review B (Condensed
Matter and Materials Physics), 82(16),
165401-1-165401-9. <a
href="http://dx.doi.org/10.1103/PhysRevB.82.16
5401">[More Information]</a>
Duan, X., Warschkow, O., Soon, A., Delley, B.,
Stampfl, C. (2010). Density functional study of
oxygen on Cu(100) and Cu(110) surfaces.
Physical Review B (Condensed Matter and
Materials Physics), 81(7), 075430-1-075430-15.
<a
href="http://dx.doi.org/10.1103/PhysRevB.81.07
5430">[More Information]</a>
Piccinin, S., Nguyen, N., Stampfl, C., Scheffler,
M. (2010). First-principles study of the
mechanism of ethylene epoxidation over Ag-Cu
particles. Journal of Materials Chemistry,
20(46), 10521-10527. <a
href="http://dx.doi.org/10.1039/c0jm01916j">[
More Information]</a>
Stampfl, C., Carter, D. (2010). Gallium Nitride
Nanowires. In Klaus D. Sattler (Eds.),
Handbook of Nanophysics: Nanotubes and
Nanowires, (pp. 18-1-18-17). Florida, USA:
CRC Press.
Stampfl, C., Derry, T., Makau, N. (2010).
Interaction of diamond (111)-(1 x 1) and (2 x 1)
surfaces with OH: a first principles study.
Journal of Physics: Condensed Matter, 22(47),
475005-1-475005-10. <a
href="http://dx.doi.org/10.1088/0953-8984/22/47
/475005">[More Information]</a>
Derry, T., Makau, N., Stampfl, C. (2010).
Oxygen adsorption on the (1 x 1) and (2 x 1)
reconstructed C(111) surfaces: a density
functional theory study. Journal of Physics:
Condensed Matter, 22(26), 265007-1-265007-12.
<a
href="http://dx.doi.org/10.1088/0953-8984/22/26
/265007">[More Information]</a>
Piccinin, S., Stampfl, C. (2010). Predicting
order-disorder phase transitions of O/Pd(111)
from ab initio Wang-Landau Monte Carlo
calculations. Physical Review B (Condensed
Matter and Materials Physics), 81(15),
155427-1-155427-8. <a
href="http://dx.doi.org/10.1103/PhysRevB.81.15
5427">[More Information]</a>
Chuasiripattana, K., Warschkow, O., Delley, B.,
Stampfl, C. (2010). Reaction intermediates of
methanol synthesis and the water-gas-shift
reaction on the ZnO(0001) surface. Surface
Science, 604(19-20), 1742-1751. <a
href="http://dx.doi.org/10.1016/j.susc.2010.06.0
25">[More Information]</a>
Cui, X., Delley, B., Freeman, A., Stampfl, C.
(2010). Tunnel magnetoresistance in trilayer
junctions from first principles: Cr - layer doped
GaN/AlN/GaN (0 0 0 1). Journal of Magnetism
and Magnetic Materials, 322(4), 395-399. <a
href="http://dx.doi.org/10.1016/j.jmmm.2009.09.
060">[More Information]</a>
2009
Altarawneh, M., Radny, M., Smith, P., Mackie,
J., Kennedy, E., Dlugogorski, B., Soon, A.,
Stampfl, C. (2009). A first-principles density
functional study of chlorophenol adsorption on
Cu2O(110):CuO. Journal of Chemical Physics,
130(18), 184505-1-184505-7. <a
href="http://dx.doi.org/10.1063/1.3123534">[Mo
re Information]</a>
Bohnen, K., Heid, R., Pintschovius, L., Soon, A.,
Stampfl, C. (2009). Ab initio lattice dynamics
and thermal expansion of Cu2O. Physical
Review B (Condensed Matter and Materials
Physics), 80(13), 134304-1-134304-6. <a
href="http://dx.doi.org/10.1103/PhysRevB.80.13
4304">[More Information]</a>
Piccinin, S., Stampfl, C., Scheffler, M. (2009).
Ag-Cu alloy surfaces in an oxidizing
environment: A first-principles study. Surface
Science, 603(10-12), 1467-1475. <a
href="http://dx.doi.org/10.1016/j.susc.2008.10.0
50">[More Information]</a>
Carter, D., Stampfl, C. (2009). Atomic and
electronic structure of single and multiple
vacancies in GaN nanowires from
first-principles. Physical Review B (Condensed
Matter and Materials Physics), 79(19),
195302-1-195302-14. <a
href="http://dx.doi.org/10.1103/PhysRevB.79.19
Publications for Catherine Stampfl
5302">[More Information]</a>
Duan, X., Stampfl, C., Bilek, M., McKenzie, D.
(2009). Codoping of aluminum and gallium with
nitrogen in ZnO: A comparative first-principles
investigation. Physical Review B (Condensed
Matter and Materials Physics), 79(23),
235208-1-235208-9. <a
href="http://dx.doi.org/10.1103/PhysRevB.79.23
5208">[More Information]</a>
Duan, X., Stampfl, C. (2009). Defect complexes
and cluster doping of InN: First-principles
investigations. Physical Review B (Condensed
Matter and Materials Physics), 79(3),
035207-1-035207-16. <a
href="http://dx.doi.org/10.1103/PhysRevB.79.03
5207">[More Information]</a>
Cui, X., Delley, B., Freeman, A., Stampfl, C.
(2009). First-principles investigation of Mn
-layer doped GaN/AlN/GaN (0001) tunneling
junctions. Journal of Applied Physics, 106(4),
043711-1-043711-9. <a
href="http://dx.doi.org/10.1063/1.3194790">[Mo
re Information]</a>
Das Arulsamy, A., Cui, X., Stampfl, C.,
Ratnavelu, K. (2009). Magnetoresistivity model
and ionization-energy approximation for
ferromagnets. Physica Status Solidi. B: Basic
Research, 246(5), 1060-1071. <a
href="http://dx.doi.org/10.1002/pssb.200844476"
>[More Information]</a>
Soon, A., Cui, X., Delley, B., Wei, S., Stampfl,
C. (2009). Native defect-induced multifarious
magnetism in nonstoichiometric cuprous oxide:
First-principles study of bulk and surface
properties of Cu2-O. Physical Review B
(Condensed Matter and Materials Physics),
79(3), 035205-1-035205-15. <a
href="http://dx.doi.org/10.1103/PhysRevB.79.03
5205">[More Information]</a>
Carter, D., Puckeridge, M., Delley, B., Stampfl,
C. (2009). Quantum confinement effects in
gallium nitride nanostructures: ab initio
investigations. Nanotechnology, 20(42),
425401-1-425401-5. <a
href="http://dx.doi.org/10.1088/0957-4484/20/42
/425401">[More Information]</a>
Fronzi, M., Soon, A., Delley, B., Traversa, E.,
Stampfl, C. (2009). Stability and morphology of
cerium oxide surfaces in an oxidizing
environment: A first-principles investigation.
Journal of Chemical Physics, 131(10),
104701-1-104701-16. <a
href="http://dx.doi.org/10.1063/1.3191784">[Mo
re Information]</a>
Duan, X., Stampfl, C. (2009). Vacancies and
interstitials in indium nitride: Vacancy clustering
and molecular bondlike formation from first
principles. Physical Review B (Condensed
Matter and Materials Physics), 79(17),
174202-1-174202-9. <a
href="http://dx.doi.org/10.1103/PhysRevB.79.17
4202">[More Information]</a>
Fronzi, M., Piccinin, S., Delley, B., Traversa, E.,
Stampfl, C. (2009). Water adsorption on the
stoichiometric and reduced CeO2(111) surface: a
first-principles investigation. Physical Chemistry
Chemical Physics, 11(40), 9188-9199. <a
href="http://dx.doi.org/10.1039/b901831j">[Mor
e Information]</a>
2008
Zhang, H., Soon, A., Delley, B., Stampfl, C.
(2008). Aluminium Absorption on Ir(I I I) at a
quarter mono-layer coverage: A first principles
study. Applied Surface Science, 254, 7655-7658.
<a
href="http://dx.doi.org/10.1016/j.apsusc.2008.01.
160">[More Information]</a>
Stampfl, C., Soon, A., Piccinin, S., Shi, H.,
Zhang, H. (2008). Bridging the temperature and
pressure gaps: close-packed transition metal
surfaces in an oxygen environment. Journal of
Physics: Condensed Matter, 20(18),
184021-1-184021-19. <a
href="http://dx.doi.org/10.1088/0953-8984/20/18
/184021">[More Information]</a>
Cui, X., Medvedeva, J., Delley, B., Freeman, A.,
Stampfl, C. (2008). Built-in electric field assisted
spin injection in Cr and Mn delta-layer doped
AlN/GaN(0001) heterostructures from first
principles. Physical Review B (Condensed
Matter and Materials Physics), 78,
245317-1-245317-15. <a
href="http://dx.doi.org/10.1103/PhysRevB.78.24
5317">[More Information]</a>
Piccinin, S., Stampfl, C., Scheffler, M. (2008).
First-principles investigation of Ag-Cu alloy
surfaces in an oxidizing environment. Physical
Review B (Condensed Matter and Materials
Physics), 77(7), 075426-1-075426-9. <a
href="http://dx.doi.org/10.1103/PhysRevB.77.07
5426">[More Information]</a>
Carter, D., Gale, J., Delley, B., Stampfl, C.
(2008). Geometry and diameter dependence of
the electronic and physical properties of GaN
nanowires from first principles. Physical Review
B (Condensed Matter and Materials Physics),
77(11), 115349-1-115349-12. <a
href="http://dx.doi.org/10.1103/PhysRevB.77.11
5349">[More Information]</a>
Soon, A., Wong, L., Delley, B., Stampfl, C.
(2008). Morphology of copper nanoparticles in a
nitrogen atmosphere: A first-principles
investigation. Physical Review B (Condensed
Matter and Materials Physics), 77(12),
Publications for Catherine Stampfl
125423-1-125423-13.
Duan, X., Stampfl, C. (2008). Nitrogen vacancies
in InN: Vacancy clustering and metallic bonding
from first principles. Physical Review B
(Condensed Matter and Materials Physics),
77(11), 115207-1-115207-9. <a
href="http://dx.doi.org/10.1103/PhysRevB.77.11
5207">[More Information]</a>
Shi, H., Stampfl, C. (2008). Shape and surface
structure of gold nanoparticles under oxidizing
conditions. Physical Review B (Condensed
Matter and Materials Physics), 77(9),
094127-1-094127-9. <a
href="http://dx.doi.org/10.1103/PhysRevB.77.09
4127">[More Information]</a>
Zhang, H., Soon, A., Delley, B., Stampfl, C.
(2008). Stability, structure, and electronic
properties of chemisorbed oxygen and thin
surface oxides on Ir(111). Physical Review B
(Condensed Matter and Materials Physics),
78(4), 045436-1-045436-12. <a
href="http://dx.doi.org/10.1103/PhysRevB.78.04
5436">[More Information]</a>
Das Arulsamy, A., Soon, A., Stampfl, C. (2008).
Transport Properties of YBa2Cu3O7
Superconductors and Electronic Structure of
Cu2O Surfaces. In L. C. Liang (Eds.), YBCO
Superconductor Research Progress, (pp. 11-51).
New York: Nova Science Publishers.
Da Silva, J., Stampfl, C. (2008). Trends in
adsorption of noble gases He, Ne, Ar, Kr, and Xe
on Pd(111)(√3x√3)R30°: All-electron
density-functional calculations. Physical Review
B (Condensed Matter and Materials Physics),
77(4), 045401-1-045401-13. <a
href="http://dx.doi.org/10.1103/PhysRevB.77.04
5401">[More Information]</a>
2007
Cui, X., Fernandez Hevia, D., Delley, B.,
Freeman, A., Stampfl, C. (2007). Embedded
clustering in Cr-doped AlN: Evidence for general
behavior in dilute magnetic III-nitride
semiconductors. Journal of Applied Physics,
101(10), 103917 - 1-103917 - 6.
Shi, H., Stampfl, C. (2007). First-principles
investigations of the structure and stability of
oxygen adsorption and surface oxide formation
at Au(111). Physical Review B (Condensed
Matter and Materials Physics), 76(7), 075327 1-075327 - 14.
Da Silva, J., Stampfl, C. (2007). Nature of Xenon
adsorption on graphite: On-top versus hollow site
preference. Physical Review B (Condensed
Matter and Materials Physics), 76(8),
085301-1-085301-6.
Cui, X., Delley, B., Freeman, A., Stampfl, C.
(2007). Neutral and charged embedded clusters
of Mn in doped GaN from first principles.
Physical Review B (Condensed Matter and
Materials Physics), 76(4), 045201-1-045201-12.
Soon, A., Wong, L., Lee, M., Todorova, M.,
Delley, B., Stampfl, C. (2007). Nitrogen
adsorption and thin surface nitrides on Cu(1 1 1)
from first-principles. Surface Science, 601,
4775-4785.
Stampfl, C. (2007). Predicting surface phase
transitions from ab initio based statistical
mechanics and thermodynamics. Phase
Transitions, 80(4-5), 311-332.
Shi, H., Asahi, R., Stampfl, C. (2007). Properties
of the gold oxides Au2O3 and Au2O:
First-principles investigation. Physical Review B
(Condensed Matter and Materials Physics),
75(20), 205125-1-205125-8.
Cui, X., Medvedeva, J., Delley, B., Freeman, A.,
Stampfl, C. (2007). Spatial distribution and
magnetism in poly-Cr-doped GaN from first
principles. Physical Review B (Condensed
Matter and Materials Physics), 75(15),
155205-1-155205-13.
Soon, A., Todorova, M., Delley, B., Stampfl, C.
(2007). Surface oxides of the oxygen–copper
system: Precursors to the bulk oxide phase?
Surface Science, 601(24), 5809-5813.
Soon, A., Todorova, M., Delley, B., Stampfl, C.
(2007). Thermodynamic stability and structure of
copper oxide surfaces: A first-principles
investigation. Physical Review B (Condensed
Matter and Materials Physics), 75(12),
125420-1-25420-9.
2006
Da Silva, J., Stampfl, C., Scheffler, M. (2006).
Converged properties of clean metal surfaces by
all-electron first-principles calculations. Surface
Science, 600(3), 703-715.
Cui, X., Delley, B., Freeman, A., Stampfl, C.
(2006). Magnetic metastability in tetrahedrally
bonded magnetic III-Nitride semiconductors.
Physical Review Letters, 97(1),
016402-1-016402-4.
Soon, A., Stampfl, C., Todorova, M., Delley, B.
(2006). Oxygen adsorption and stability of
surface oxides on Cu(111): A first-principles
investigation. Physical Review B (Condensed
Matter and Materials Physics), 73(16),
165424-1-165424-12.
Stampfl, C., Hao, S., Delley, B. (2006). Role of
oxygen in TiN(111)/SixNy/TiN(111) interfaces:
Implications for superhard nanocrystalline
nc-TiN/a-Si3N4 nanocomposites. Physical
Review B (Condensed Matter and Materials
Physics), 74(3), 035424-1-035424-10.
Publications for Catherine Stampfl
Stampfl, C., Hao, S., Delley, B. (2006). Structure
and properties of TiN(111)/SixNy/TiN(111)
interfaces in superhard nanocomposites:
First-principles investigations. Physical Review
B (Condensed Matter and Materials Physics),
74(3), 035402-1-035402-12.
Stampfl, C., Hao, S., Delley, B., Veprek, S.
(2006). Superhard nitride-based nanocomposites:
Role of interfaces and effect of impurities.
Physical Review Letters, 97(8),
086102-1-086102-4.
2005
Borg, M., Stampfl, C., Mikkelsen, A., Gustafson,
J., Lundgren, E., Scheffler, M., Andersen, J.
(2005). Density of configurational states from
first-principles calculations: The phase diagram
of Al-Na surface alloys. ChemPhysChem: a
European journal of chemical physics and
physical chemistry, 6(9), 1923-1928. <a
href="http://dx.doi.org/10.1002/cphc.200400612
">[More Information]</a>
Medvedeva, J., Freeman, A., Cui, X., Stampfl,
C., Newman, N. (2005). Half-metallicity and
efficient spin injection in AlN/GaN : Cr (0001)
heterostructure. Physical Review Letters, 94(14),
146602-1-146602-4.
Cui, X., Medvedeva, J., Delley, B., Freeman, A.,
Newman, N., Stampfl, C. (2005). Role of
embedded Clustering in Dilute Magnetic
Semiconductors: Cr Doped GaN. Physical
Review Letters, 95(25), 256404-1-256404-4.
Stampfl, C., Freeman, A. (2005). Stable and
metastable structures of the multiphase tantalum
nitride system. Physical Review B (Condensed
Matter and Materials Physics), 71(2),
024111-1-024111-5.
Stampfl, C. (2005). Surface processes and phase
transitions from ab initio atomistic
thermodynamics and statistical mechanics.
Catalysis Today, 105(1), 17-35. <a
href="http://dx.doi.org/10.1016/j.cattod.2005.04.
015">[More Information]</a>
Da Silva, J., Stampfl, C., Scheffler, M. (2005).
Xe adsorption on metal surfaces: First-principles
investigations. Physical Review B (Condensed
Matter and Materials Physics), 72(7),
075424-1-075424-19.
2004
Reuter, K., Stampfl, C., Scheffler, M. (2004). Ab
initio atomistic thermodynamics and statistical
mechanics of surface properties and functions.
In Sidney Yip (Eds.), Handbook of Materials
Modeling, Vol. 1: Fundamental Models and
Methods, (pp. 149-194). Dordrecht: Kluwer
Academic Publishers.
2003
Da Silva, J., Stampfl, C., Scheffler, M. (2003).
Adsorption of Xe Atoms on Metal Surfaces:
New Insights from First-Principles Calculations.
Physical Review Letters, 90(6),
066104-1-066104-4.
Li, W., Stampfl, C., Scheffler, M. (2003).
Insights into the function of silver as an
oxidation catalyst by ab initio atomistic
thermodynamics. Physical Review B (Condensed
Matter and Materials Physics), 68(16),
165412-1-165412-15.
Stampfl, C., Freeman, A. (2003). Metallic to
insulating nature of TaNx: Role of Ta and N
vacancies. Physical Review B (Condensed Matter
and Materials Physics), 67(6),
064108-1-064108-7.
Li, W., Stampfl, C., Scheffler, M. (2003).
Subsurface oxygen and surface oxide formation
at Ag(111): A density-functional theory
investigation. Physical Review B (Condensed
Matter and Materials Physics), 67,
045408-1-045408-16.
Li, W., Stampfl, C., Scheffler, M. (2003). Why is
a Noble Metal Catalytically Active? The Role of
the O-Ag Interaction in the Function of Silver as
an Oxidation Catalyst. Physical Review Letters,
90(25), 256102-1-256102-4.
2002
Reuter, K., Stampfl, C., Ganduglia-Pirovano, M.,
Scheffler, M. (2002). Atomistic description of
oxide formation on metal surfaces: the example
of ruthenium. Chemical Physics Letters,
352((2002)), 311-317.
Stampfl, C., Ganduglia-Pirovano, M., Reuter, K.,
Scheffler, M. (2002). Catalysis and corrosion:
the theoretical surface-science context. Surface
Science, 500, 368-394.
Fuchs, M., Da Silva, J., Stampfl, C., Neugebauer,
J., Scheffler, M. (2002). Cohesive properties of
group-III nitrides: A comparative study of
all-electron and pseudopotential calculations
using the generalized gradient approximation.
Physical Review B (Condensed Matter and
Materials Physics), 65, 245212-1-245212-13.
Stampfl, C., Scheffler, M. (2002). Energy
barriers and chemical properties in the
coadsorption of carbon monoxide and oxygen on
Ru(0001). Physical Review B (Condensed Matter
and Materials Physics), 65,
155417-1-155471-11.
Stampfl, C., Freeman, A. (2002). Formation and
stability of enhanced superhard nanostructured
AlN/VN and AlN/TiN Superlattice Materials.
Materials Research Society Symposium
Proceedings, 750, 507-512.
Yu, L., Stampfl, C., Marshall, D., Eshrich, T.,
Publications for Catherine Stampfl
Narayanan, V., Rowell, J., Newman, N.,
Freeman, A. (2002). Mechanism and control of
the metal-to-insulator transition in rocksalt
tantalum nitride. Physical Review B (Condensed
Matter and Materials Physics), 65,
245110-1-245110-5.
Reuter, K., Ganduglia-Pirovano, M., Stampfl, C.,
Scheffler, M. (2002). Metastable precursors
during the oxidation of the Ru(0001) surface.
Physical Review B (Condensed Matter and
Materials Physics), 65, 165403-1-165403-10.
Li, W., Stampfl, C., Scheffler, M. (2002).
Oxygen adsorption on Ag(111): A
density-functional theory investigation. Physical
Review B (Condensed Matter and Materials
Physics), 65, 075407-1-075407-19.
McEwen, J., Payne, S., Stampfl, C. (2002). Phase
diagram of O/Ru(0001) from first principles.
Chemical Physics Letters, 361, 317-320.
Todorova, M., Li, W., Ganduglia-Pirovano, M.,
Stampfl, C., Reuter, K., Scheffler, M. (2002).
Role of Subsurface Oxygen in Oxide Formation
at Transition Metal Surfaces. Physical Review
Letters, 89(9), 096103-1-096103-4.
Stampfl, C., Asahi, R., Freeman, A. (2002).
Surface properties of the refractory metal-nitride
semiconductor ScN: Screened-exchange
LDA-FLAPW investigations. Physical Review B
(Condensed Matter and Materials Physics),
65(16), 161204-1-161204-4.
Stampfl, C., Van de Walle, C. (2002).
Theoretical investigation of native defects,
impurities, and complexes in aluminum nitride.
Physical Review B (Condensed Matter and
Materials Physics), 65(15),
155212-1-155212-10.
2001
Barman, S., Stampfl, C., Haberle, W., Ibanez, Y.,
Cai, Y., Horn, K. (2001). Collective excitations
in alkali metals on Al(111). Physical Review B
(Condensed Matter and Materials Physics),
64(2001), 195410.
Stampfl, C., Mannstadt, W., Asahi, R., Freeman,
A. (2001). Electronic structure and physical
properties of early transition metal mononitrides:
Density-functional theory LDA, GGA, and
screened-exchange LDA FLAPW calculations.
Physical Review B (Condensed Matter and
Materials Physics), 63, 155106-1-155106-11.
Lizzit, S., Baraldi, A., Groso, K., Reuter, V.,
Ganduglia-Pirovano, M., Stampfl, C., Scheffler,
M., Stichler, M., Keller, C., Wurth, W., et al
(2001). Surface core-level shifts of clean and
oxygen covered Ru(0001). Physical Review B
(Condensed Matter and Materials Physics), 63,
205419-1-205419-14.