First principles calculations for surfaces; surface stress and segregation  Page description

Help  Print 
Back »
 

Details of project

  
Identifier
48827
Type K
Principal investigator Kollár, János
Title in Hungarian Kvantummechanikai számítások felületekre; felületi feszültség és szegregáció
Title in English First principles calculations for surfaces; surface stress and segregation
Panel Physics 1
Department or equivalent Theoretical Solid State Physics Dept. (Research Institute for Solid State Physics and Optics Hung. Acad. Sci.)
Participants Kádas, Krisztina
Vitos, Levente
Starting date 2005-01-01
Closing date 2009-12-31
Funding (in million HUF) 7.580
FTE (full time equivalent) 5.10
state closed project





 

Final report

  
Results in Hungarian
Az elmúlt öt évben az OTKA projekt keretei közt kvantummechanikai számitásokat végeztünk fémek és ötvözetek bulk és felületi tulajdonságainak leirására. Az elért eredmények véleményünk szerint nagymértékben elősegitették a felületek fizikai tulajdonságainak mélyebb megértését számos anyag és felületfizikai jelenség esetében. Számitásainkban a sürüségfunkcionál elmélet keretein belül különböző elektronszerkezet számitási módszereket alkalmaztunk, melyeket részben mi fejlesztettünk ki. 2008-ban egy workshopot rendeztünk “New challenges in the Electronic Structure of Complex Materials” cimmel, 40 résztvevővel tiz különböző országból. Az OTKA projekt keretei között számos folyóiratcikket publikáltunk a számitógépes anyagtudomány különböző területeiről (48 publikáció, 136.16 összesitett impakt faktor). A számos eredmény között három fő területre fokuszáltuk kutatásainkat: i/ Felületi relaxáció és stressz átmeneti fémekben, ii/ Véletlen ötvözetek felületi szegregációja, iii/ Félvezetők felületi rekonstrukciója.
Results in English
The aim of the project during the last five years was to carry out quantum-mechanical calculations for describing the surface and bulk properties of metals, alloys and compounds. We believe that as a result of this project we have managed to get a deeper insight in the surface physics for a wide range of materials and different surface phenomena. In these descriptions we have applied the density functional theory, and partly the electronic structure calculation methods that we have developed earlier. In 2008 we have organized a Workshop on “New challenges in the Electronic Structure of Complex Materials” (June 29 - July 1, 2008), with 40 participants from ten different countries. During the project we have published several papers (48 publications, total impact factor 136.16) in a large variety of fields of computational material science. Among these results we have focused on three main areas: i/ Surface relaxation and stress of transition metals, ii/ Surface segregation of random alloys, and iii/ Reconstruction of semiconductor surfaces.
Full text https://www.otka-palyazat.hu/download.php?type=zarobeszamolo&projektid=48827
Decision
Yes





 

List of publications

  
Kádas K, Nabi Z, Kwon SK, Vitos L, Ahuja R, Johansson B, Kollár J: Surface relaxation and surface stress of 4d transition metals, Surface Science, 600, 395-402, 2006
Ropo, M., Kokko, K., Vitos, L., Kollár, J., and Johansson, B.: The chemical potential in surface segregation calculations: PdAg alloys, Surface Science, 600, 904-913, 2006
Ropo, M., Kokko, K., Vitos, L., and Kollár, J.,: Segregation at the PdAg(111) surface: Electronic structure calculations, Phys. Rev. B 71, 045411/1-6, 2005
Kwon SK, Nabi Z, Kádas K, Vitos L, Kollár J, Johansson B, Ahuja R: Surface energy and stress release by layer relaxation, Phys. Rev. B, 72, 235423/1-5, 2005
Punkkinen, M.P.J., Kokko, K., Ropo M., Vayrynen, Vitos, L., Johansson, B., and Kollár J: Magnetism of (FeCo)Si alloys: Extreme sensitivity on crystal structure, Phys. Rev. B, 73, 024426/1-10, 2006
Ropo M., Kokko K., Vitos L., and Kollár J.: New way to simulate surface segregation: AgPd(111) surface, Proceedings of the XXXIX AnnualConference of the Finnish Physical Society, March 17 – 19, 2005, Espoo,No. 229 Helsinki University of Technology, p.320, 2005
Vitos, L., Magyari-Köpe B., Ahuja R., Kollár, J., Grimvall G. and Johansson, B.: Phase transformations between garnet and perovskite phases in the Earth's mantle: A theoretical study, Physics of the Earth and Planetary Interiors, 156, 108-116, 2006
K. Kádas, L. Vitos, B. Johansson and J. Kollár: Structural stability of beta-beryllium, Phys Rev B 75, 035132(8), 2007
K. Kádas, L. Vitos, R. Ahuja, B. Johansson and J. Kollár: Temperature dependent elastic properties of alpha-beryllium from first principles theory, Phys Rev B, 76, 235109, 2007
Punkkinen M P J, Laukkanen P, Kokko K, Ropo M, Ahola-Tuomi M, Väyrynen I J, Komsa H P, Rantala T T, Pessa M, Kuzmin M, Vitos L, Kollár J, and Johansson B: Surface core-level shifts of the GaAs(100)(2x4) surface, Phys Rev B, 76, 115334, 2007
Ropo M, Kokko K, Punkkinen M P J, Hogmark S, Kollár J, Johansson B, and Vitos L: Theoretical evidence of the compositional threshold behavior of FeCr surfaces, Phys Rev B, Rapid communication, 76, 220401(R), 2007
Kokko K, Ropo M, Punkkinen M P J, Laukkanen P, Alatalo M, Vitos L, Kollár J, and Johansson B: Surface core-level shift of Pd at the AgcPd1-c(111) surface: nonlinear subsurface effects, Surf. Sci. 601, 5419-5423, 2007
Laukkanen P, Punkkinen M P J, Komsa H P, Ahola-Tuomi M, Kokko K, Kuzmin M, Adell J, Sadowski J, Perälä RE, Ropo M, Rantala T T, Väyrynen I J, Pessa M, Vitos L, Kollár J, Mirbt S, Johansson: Anomalous Bismuth-Stabilized (2x1) Reconstructions on GaAs(100) and InP(100) Surfaces, Phys. Rev. Lett. 100, 086101, 2008
Vitos L, Ropo M, Kokko K, Punkkinen MPJ, Kollár J, Johansson B: Exceptional surface stability in late transition metal alloys driven by lattice strain, Phys. Rev. B Rapid Communications 77, 121401(R), 2008
Punkkinen M P J, Laukkanen P, Komsa H P, Ahola-Tuomi M, Räsänen N, Kokko K, Kuzmin M, Adell J, Sadowski J, Perälä RE, Ropo M, Rantala T T, Väyrynen I J, Pessa M, Vitos L, Kollár J, Mirbt S,: Bismuth-stabilized (2x1) and (2x4) reconstructions on GaAs(100) surfaces: A combined first-principles, photoemission and scanning tunneling microscopy study, Phys. Rev. B, 78, 195304, 2008
Zólyomi V, Kollár J, Vitos L: Anomalous surface relaxation in hcp transition metals, Phys. Rev. B, 78, 195414/1-5, 2008
Zólyomi V, Kollár J, Vitos L: On the surface relaxation of hcp transition metals, Philos. Mag. B, 88, 2709-2714, 2008
M. Ropo, K. Kokko, M. P. J. Punkkinen, S. Hogmark, J. Kollár, B. Johansson, and L. Vitos: Threshold behavior of FeCr alloys surface, 6th European Stainless Steel Conference, edited by P. Karjalainen and S. Hertzman, ISBN 91-974131-9-4, Helsinki, Finland p. 323-326, 2008
Kollár J.: Fémek felületi struktúrájának kvantummechanikája, Fizikai Szemle, 57, 42-46, 2007
Landa* A, Klepeis* J, Söderlind* P, Naumov* I, Velikokhatnyi* O, Vitos L, Ruban* A: Fermi surface nesting and pre-martensitic softening in V and Nb at high pressures, J Phys Condens Matter; 18, 5079-5085, 2006
Landa* A, Klepeis* J, Söderlind* P, Naumov* I, Velikokhatnyi* O, Vitos L, Ruban* A: Ab initio calculations of elastic constants of the bcc V–Nb system at high pressures, Journal of Physics and Chemistry of Solids; 67, 2056-2064, 2006
Landa* A, Söderlind* P, Vitos L: Density-functional calculations of -Pu-Ga(Al) alloys, J Alloys and Compounds; 444-445, 296-299, 2007
Kissavos* AE, Vitos L, and Abrikosov* IA: The energy dependence of the Exact Muffin-Tin Orbitals structure constants, Phys Rev B; 75, 115117/1-11, 2007
Koci* L, Vitos L, and Ahuja* R: Ab initio calculations of the elastic properties of ferropericlase Mg1-xFexO (xe 0.20), Physics of the Earth and Planetary Interiors; 164, 177-185, 2007
Hu* QM, Kádas K, Hogmark* S, Yang* R, Johansson* B, Vitos L: Predicting hardness of covalent/ionic solid solution from first-principles theory, Applied Physics Letters; 91, 121918, 2007
Kádas K, Vitos L, Ahuja* R: Theoretical evidence of a superconducting transition in doped silicon and germanium driven by a variation of chemical composition, Applied Physics Letters; 92, 052505/1-3, 2008
Kádas K, Vitos L, Ahuja* R: Elastic properties of iron-rich hcp Fe-Mg alloys up to Earth's core pressure, Earth and Planetary Science Letters; 271, 221-225, 2008
Hu* QM, Kádas K, Hogmark* S, Yang* R, Johansson* B, Vitos L: Hardness and elastic properties of covalent/ionic solid solutions from first-principles theory, J Appl Phys; 103, 083505/1-9, 2008
Ropo* K, Kokko* K, Vitos L: Assessing the Perdew-Burke-Ernzerhof exchangecorrelation density functional revised for metallic bulk and surface systems, Phys Rev B; 77, 195445/1-6, 2008
Punkkinen* MPJ, Kokko* K, Vitos L, Laukkanen* P, Airiskallio* E, Ropo* M, Ahola-Tuomi* M, Kuzmin* M, Väyrynen* IJ, B. Johansson* B: Calculation of surface core-level shifts within complete screening: Problems with pseudohydrogenated slabs, Phys Rev B; 77, 245302/1-7, 2008
Hu* QM, Li* SJ, Hao* YL, Johansson* B, Yang* R, Vitos L: Phase stability and elastic moduli of Ti alloys containing Nb, Zr, and/or Sn from first-principles calculations, Appl Phys Lett; 93, 121902/1-3, 2008
Zólyomi V, Vitos L, Kwon SK, Kollár J, Johansson B, Ahuja R: Surface relaxation and stress for 5d transition metals, J. Phys: Condensed Matter, 21, 095007/1-5, 2009
Kokko K, Airiskallio E, Nurmi E, Ropo M, Punkkinen, M.P.J., Alatalo M, Pitkänen H, Kollár J, Vitos L: Oxidation of Fe-Al and Fe-Cr-Al, Proceedings of the Finnish Physical Society, Espoo, Finland, p.203, 2009
Airiskallio E, Nurmi E, Heinonen MH, Väyrynen I J, Kokko K, Ropo M, Punkkinen, M.P.J., Pitkänen H, Alatalo M, Kollár J, Johansson B, Vitos L: Third element effect in the surface zone of Fe-Cr-Al alloys, Phys. Rev. B, 81, 033105/1-4, 2010
M. Mattesini, E. Buforn, A. Udias, L. Vitos and R. Ahuja: An ab initio study of S-substituted iron-nickel-silicon alloy at the Earth’s inner core pressure, High Pressure Research 28, 437-441, 2008
L. Vitos and B. Johansson: Large magnetoelastic effects in paramagnetic stainless steels from first principles, Physical Review B 79, 024415, 2009
H. Pitkänen, A. Puisto, M. Alatalo, M. Ropo, K. Kokko, M. P. J. Punkkinen, P. Olsson, B. Johansson, S. Hertzman, and L. Vitos: Ab initio study of the phase stability in paramagnetic duplex steel alloys, Physical Review B 79, 024108, 2009
Krisztina Kadas, Levente Vitos, Börje Johansson, Rajeev Ahuja: Stability of body-centred-cubic iron-magnesium alloys in the Earth's inner core, PNAS 106, 15560-15562, 2009
E. K. Delczeg-Czirjak, L. Delczeg, M. Ropo, K. Kokko, M. P. J. Punkkinen, B. Johansson, and L. Vitos: Ab initio study of the elastic anomalies in Pd-Ag alloys, Physical Review B 79, 085107, 2009
K. Kadas, M. Lindquist, O. Eriksson, B. Johansson, and L. Vitos: Magnetism-driven anomalous surface alloying between copper and chromium, Applied Physics Letters 94, 172507, 2009
Qing-Miao Hu, Chun-Mei Li, Rui Yang, Svetlana E. Kulkova, Dmitry I. Bazhanov, Börje Johansson, Levente Vitos: Site occupancy, magnetic moments, and elastic constants of non-stoichiometric Ni2MnGa from first-principles calculations, Physical Review B 79, 144112, 2009
Qing-Miao Hu, Chun-Mei Li, Rui Yang, Svetlana E. Kulkova, Dmitry I. Bazhanov, Börje Johansson, Levente Vitos: Site occupancy, magnetic moments, and elastic constants of non-stoichiometric Ni2MnGa from first-principles calculations, Physical Review B 79, 144112, 2009
Martin Sahlberg, Premysl Beran, Thomas Nielsen, Yngve Cerenius, Krisztina Kadas, Marko P. J. Punkkinen, Levente Vitos, Olle Eriksson, Torben Jensen, Yvonne Andersson: A new material for hydrogen storage; ScAl0.8Mg0.2, J. Solid State Chemistry 182, 3113-3117, 2009
M.P.J. Punkkinen, P. Laukkanen, M. Ahola-Tuomi, J. Pakarinen, M. Kuzmin, A. Tukiainen, R.E. Perälä, J. Lång, M. Ropo, K. Kokko, L. Vitos, B. Johansson, M. Pessa, and I. J. Väyrynen: Core-level shifts of InP(100)(2x4) surface: Theory and experiment, Surface Science 603, 2664-2668, 2009
H. Zhang, B. Johansson L. Vitos: Ab initio calcultion of the elastic properties of bcc Fe-Mg and Fe-Cr random alloys, Physical Review B 79, 224201, 2009
E. Airiskallio, E. Nurmi, J. Väyrynen, K. Kokko, M. Ropo, M. P. J. Punkkinen, B. Johansson, L. Vitos: Tuning the surface chemistry of Fe-Cr by V doping, Physical Review B 80, 153403, 2009
M.P.J. Punkkinen, M. Kuzmin, P. Laukkanen, R.E. Perälä, M. Ahola-Tuomi, J. Lång, M. Ropo, M. Pessa, I. J. Väyrynen, K. Kokko, B. Johansson, and L. Vitos: Stability of rare earth metal atom induced (2x3) reconstructions on Si(100) surface, Physical Review B 80, 235307, 2009
L. Delczeg, E. K. Delczeg-Czirjak, B.Johansson, and L. Vitos: Assessing common density functional approximations for the ab initio description of mono-vacancies in metals, Physical Review B 80, 205121, 2009



Back »