Form A
Croatian Science Foundation
HRZZ Installation Research Projects
Research proposal [Form A]1
(to be evaluated in Step 1)
Charge and spin transport in nanostructures
(see Guide for Applicants for the Installation Research Projects UIP-11-2013 Call –
instructions for completing 'Form A' of the proposal)
Please respect the following formatting constraints: Verdana, at least font size 10,
margins (2.0 side and 1.5 bottom), single line spacing.
Cover Page:
Name of
Name of
the Principal Investigator (PI) : Predrag Lazić
the PI's host institution for the project : Ruđer Bošković Institute
full title : Charge and spin transport in nanostructures
duration in months: 36
Proposal summary (half page, possibly copy/paste abstract from the Administrative form)
The main objective of this research proposal is to explore spin and charge transport properties
of nanoscale structures - based on nanolayers and/or molecules. Nanolayers consist of one or
more sheets of layered materials that can be easily stacked on top of each other. Nanolayered
materials vary in properties from metallic to semiconducting and even superconducting, and by
combination of different materials hopefully a desired properties of a new "composite" material
can be achieved. Moreover, besides only combining layers of different materials their electronic
structure can be modified by other means that are relatively easy to achieve - intercalation
being just one of them. After designing desired electronic structure - which is checked by the
means of density functional theory - we will test the transport properties of the material via
first principles transport simulations including contact electrodes (source, drain) and an
additional stimulus - such as gate electrode which simulates a work of transistor. A sensor
oriented configurations will also be considered - in order to test for sensing properties of the
material - i.e. the presence of certain molecule or a fragment of it - the most interesting being
DNA molecule. Besides the first principles calculations of transport we intend to use simpler
methods to estimate the suitability of the material for different applications - such as thermoelectric devices, spin filter and spin valve, solar cells and photocatalytic reactions
(mainly water splitting). All of the problems addressed are highly relevant and have large
potential for application. The main focus - material wise, will be on layered van der Waals
materials (such as graphene, MoS2) - but also we will try a combination with molecules (such
as phthalocyanines) for specific purposes - i.e. spin filtering.
Instructions for completing Form A can be found in the Guide for Applicants for the Installation Research Projects
UIP-11-2013 Call.
Form A
Section a: Extended Synopsis of the project proposal (max. 5 pages)
[Concise presentation of the scientific proposal which will allow evaluation panels to assess, in
step 1 of the evaluation, the feasibility of the outlined scientific approach]
Section b: PI’s Curriculum vitae (max 2 pages)
Lazić Predrag
Born 5th of August 1975 in Zagreb, Croatia.
Croatian citizenship
Predrag Lazic
Theoretical physics division
Rudjer Boskovic Institute
Bijenicka 54, Zagreb, Croatia
phone: +385-1-4561-160
email: [email protected]
2012 -
Research associate at Rudjer Boskovic Institute
2010 - 2012 Postdoctoral researcher at the Massachusetts Institute of Technology,
Department of Material Science and Engineering, group of prof. Ceder
2008 - 2010 Alexander von Humboldt Fellow at FZ-Jülich, Peter Grünberg Institute, group of
prof. Blügel.
2007 - 2008 Postdoctoral researcher at FZ-Jülich, Peter Grünberg Institute, group of
prof. Blügel.
2000 - 2007 Graduate student at the University of Zagreb, employed by Rudjer Boskovic
Mandatory military service
1994 - 2000 Physics department of the University of Zagreb
Baccalaureate, MIOC (Mathematical and Informational Educational Center)
English, German and Croatian.
Density functional theory calculations
Computer programming: Fortran, Python, parallelization - MPI, beowulf cluster/BlueGene
supercomputers, unix/windows administration.
Ultrafast two photon photoemission - theoretical modeling and calculation
Building and maintenance of computer clusters for high performance computing (HPC)
Monte Carlo simulations
Boundary and finite elements calculations - software development (Robin Hood Method)
Material Science - phase diagrams, including water - Pourbaix diagrams, solar cells,
thermoelectrics, high throughput searching for novel materials in materials project framework,
Form A
2012 - 2013 Study of graphene on metal surfaces, aspects of intercalation, spintronics - i.e.
spin injection from ferrometal into graphene. Solar cell application of pyrite
(FeS2), thermoelectrics research.
2009 - 2012 Various problems in material science: high througput screening for a novel water
splitting materials (photocatalyst) - patent application.
Work on implementation (first of a kind) of the phase diagram in water
environment - Pourbaix diagrams by combining ab initio and experimental data
(now a standard tool available in Materials Project
2007 - 2009 Made a first freely available implementation of the nonlocal density functional
(vdW-DF) crucial for including van der Waals interaction in ab initio calculations.
The code is massively parallel, tested on 100,000 CPUs of a BlueGene Computer
( Many new and highly relevant
systems were calculated using the newly available tool - most of them are
organic molecules on metalic surfaces. Graphene on metal.
2005 - 2006 Developed and implemented a theory for calculating two photon photoemission
relaxation processes in materials
2004 - 2005 Developed a new numerical (boundary element) method for solving electrostatic
problems - Robin Hood Method. Assembled first cluster computer for the
research group.
2000 - 2005 Various aspects of surface science research (mostly by density functional theory)
- modeling stability of clean metal surfaces by parameters obtained from first
principles calculations, exploration of quantum well states in thin films.
Monte Carlo study of vitrification in Ising model with mobile bonds
1994 - 1998 Preparation for competition in physics for high scool students.
Raised approx. 800k USD and co-founded a company based on the Robin Hood method for
electrostatic calculations ( )
Physical Review Letters, Physical Review B, Computational Materials Science, Engineering
Analysis with Boundary Elements.
2008 Alexander von Humboldt scholarship
2006 Award from the Central European Initiative within the program "From research to
enterprise" for the Robin Hood Methods
2007 Golden medal at innovations exposition for the Robin Hood Method
1997 Dean's award for the best student work in year 1997, Univ. of Zagreb
1993, 1997 Scholarship of the city of Zagreb
1994 Participation in 25th International Physics Olympiad in Beijing
(by Google Scholar)
Form A
Section c: PI’s 5-year track-record (max 2 pages)
1. How to sweep under the thinnest rug: Caesium intercalation of epitaxial graphene
M. Petrović, I. Šrut, S. Runte, C. Busse, J. T. Sadowski, P. Lazić, I. Pletikosić, Z.-H. Pan,
M. Milun, P. Pervan, N. Atodiresei, R. Brako, D. Šokčević, T. Valla, T. Michely, M. Kralj
Accepted for publication in Nature Comm.
2. The backside of graphene: manipulating adsorption by intercalation
S. Schumacher, T.Wehling, P. Lazić, S. Runte, D. Förster, C. Busse, M. Petrović, M. Kralj,
S. Blügel, N. Atodiresei, V. Caciuc, T. Michely
Accepted for publication in Nano Letters
3. Low Intensity Conduction States in FeS2: Implications for Absorption, Open-Circuit Voltage
and Surface Recombination
P. Lazić, R. Armiento, F.W. Herbert, R. Chakraborty, R. Sun, M. K. Y. Chan, K. Hartman,
T. Buonassisi, B. Yildiz, G. Ceder
Accepted for publication in Journal Of Physics Condensed Matter
4. Spin polarization of Co(0001)/graphene junctions from first principles
G. M. Sipahi,I. Žutić, N. Atodiresei, R. K. Kawakami, P. Lazić
Accepted for publication in Journal Of Physics Condensed Matter
5. Absence of Edge States in Covalently Bonded Zigzag Edges of Graphene on Ir(111)
Y. Li, D. Subramaniam, N. Atodiresei, P. Lazić, V. Caciuc, C. Pauly, A. Georgi, C. Busse,
M. Liebmann, S. Blügel, M. Pratzer, M. Morgenstern, R. Mazzarello
Advanced. Matt. 25, 1967 (2013).
6. Interface-engineered templates for molecular spin memory devices
K. V. Raman, A. M. Kamerbeek, A. Mukherjee, N. Atodiresei, T. K. Sen, P. Lazić,
V. Caciuc, R. Michel, D. Stalke, S. K. Mandal, S. Blügel
Nature 493, 509, (2013).
7. First principles high throughput screening of oxynitrides for water-splitting photocatalysts
YB. Wu, P. Lazić, G. Hautier, K. Persson, G. Ceder
Energy Environ. Sci. 6, 157, (2013).
8. Rationale for switching to nonlocal functionals in density functional theory
P. Lazić, N. Atodiresei, V. Caciuc, R. Brako, B. Gumhalter, and S. Blügel
J. Phys.: Condens. Matter 24, 424215 (2012).
9. Ab initio and semi-empirical van der Waals study of graphene-boron nitride interaction
from a molecular point of view
V. Caciuc, N. Atodiresei, M. Callsen, P. Lazić, S. Blügel
J. Phys.: Condens. Matter 24, 424214 (2012).
10. Prediction of solid-aqueous equilibria: Scheme to combine first-principles calculations
of solids with experimental aqueous states
K. A. Persson, B. Waldwick, P. Lazić, and G. Ceder
Phys. Rev. B 85, 235438 (2012.)
11. Solving for micro- and macro-scale electrostatic configurations using the Robin Hood
J. A. Formaggio, P. Lazić, T. J. Corona, H. Štefanˇci´c, H. Abraham, and F. Glück
Progress In Electromagnetics Research B, 39, 1-37 (2012).
12. Graphene on Ir(111): Physisorption with Chemical Modulation
C. Busse, P. Lazić, D. Rabie et al.
Phys. Rev. Lett. 107, 036101 (2011).
13. New approach to 3D electrostatic calculations for micro-pattern detectors
P. Lazić, D. Dujmić, J. A. Formaggio, H. Abraham and H. Štefančić
Journal of Instrumentation (JINST) 6, P12003 (2011).
14. Engineering the magnetic properties of hybrid organic-ferromagnetic interfaces by
molecular chemical functionalization
N. Atodiresei, V. Caciuc, P. Lazić, and S. Blügel
Phys. Rev. B 84, 172402 (2011).
15. Graphene on Ir(111) surface: From van der Waals to strong bonding
R. Brako, D. Šokčević, P. Lazić, and N. Atodiresei
New. J. Phys. 12, 113016 (2010).
16. Surface-roughness-induced electric-field enhancement and triboluminescence
P. Lazić, and B. Persson
Form A
EPL 91, 46003 (2010).
17. Excitonic precursor states in ultrafast pump-probe spectroscopies of surface bands
B. Gumhalter, P. Lazić, N. Došlić
Phys. Status Solidi B 247, 1907 (2010).
18. Design of the Local Spin Polarization at the Organic-Ferromagnetic Interface
N. Atodiresei, J. Brede, P. Lazić, V. Caciuc, G. Hoffman, R.Wiesendanger, and S. Blügel
Phys. Rev. Lett. 105, 066601 (2010).
Cover page, Editor’s suggestion, Physics
Nature's News and Views
19. Spin- and Energy-Dependent Tunneling through a Single Molecule with Intramolecular
Spatial Resolution
J. Brede, N. Atodiresei, S. Kuck, P. Lazić, V. Caciuc, Y. Morikawa, G. Hoffman, S. Blügel,
and R. Wiesendanger
Phys. Rev. Lett. 105, 047204 (2010).
Nature's News and Views
20. Photoemission and density functional theory study of Ir(111); energy band gap mapping
I. Pletikosić, M. Kralj, D. Šokčević, R. Brako, P. Lazić, and P. Pervan
J. Phys.: Condens. Matter 22, 135006 (2010).
21. JuNoLo - Julich Non Local code for parallel calculation of vdW-DF nonlocal density
functional theory
P. Lazić, N. Atodiresei, M. Alaei, V. Caciuc, S. Blügel, R. Brako
Comput. Phys. Comm. 181, 371 (2010).
22. Density functional theory with nonlocal correlation: A key to the solution of the CO
adsorption puzzle
P. Lazić, M. Alaei, N. Atodiresei, V. Caciuc, R. Brako, S. Blügel
Phys. Rev. B 81, 045401 (2010)
23. Chemical versus van der Waals Interaction: The Role of the Heteroatom in the Flat
Absorption of Aromatic Molecules C6H6;C5NH5; andC4N2H4 on the Cu(110) Surface
N. Atodiresei, V. Caciuc, P. Lazić, S. Blügel
Phys. Rev. Lett. 102, 136809 (2009).
24. Nonadiabatic quasiparticle dynamics in time resolved electron spectroscopies of surface
P. Lazić, D. Aumiler and B. Gumhalter
Surf. Sci. 603, 1571 (2009).
25. The Robin Hood method - A new view on differential equations,
P. Lazić, H. Štefančić, H. Abraham, Eng. Anal. Bound. Elem. 32, 76 (2008).
Invited Presentations and lectures on advanced schools
Invited lecture "Graphene on Ir(111), adsorption and intercalation of Cs and Eu atoms"
invited lecture, National University of Singapore, Graphene Center.
Invited talk "Materials genome, search for water splitting materials", Meeting of
Croatian and Slovenian Vacuum Society, Jeruzalem, Slovenia.
Invited talk "The role of nonlocal correlation in surface adsorption", Functional
Molecules on Surfaces: New Building Blocks for Nano-Spintronics, CECAM/Psi-k
Workshop, Bonn, Germany.
Invited lecture "Including van der Waals interactions in the DFT to calculate weakly
bound systems", Uppsala University, Sweden.
"Solution of the CO puzzle problem" 12th Joint Vacuum Conference (JVC-12), Hungary.
Conference Organization
The European Workshop on Epitaxial Graphene and 2D Materials, Primošten, 2014.
(Local Organizing Committee)
Second Adriatic School of Nanoscience, Dubrovnik, 2013. (Program Committee)