Professor Maija Kukla

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LigenResearch Fields

My research interests lie in theoretical solid state physics, materials physics, and computational materials science. My research goals are to understand the properties of various materials at the electronic and atomistic level. I have investigated mechanical, electrical, magnetic, optical and catalytic properties of bulk, surfaces, interfaces, and defects for semiconductors, metals, alloys, and nanoscale materials. The most fundamental methods involve ab initio quantum mechanics/chemistry and density functional theory, which provide highly accurate results of atomic and electronic structures and energies. However, these methods are computationally expensive and can only treat systems up to a couple of hundreds of atoms. So in my researches I have also employed and developed some methods which can treat larger and more realistic systems (with thousands or millions of atoms), such as molecular dynamics and Monte Carlo simulation methods using empirical interatomic interaction potentials, thermodynamic and continuum modeling methods.

Selected Publications

  1. L. G. Wang, E. Y. Tsymbal, and S. S. Jaswal, "First-principles study of adsorption of methanethiol on Co(0001)," Phys. Rev. B 70, 075410 (2004).
  2. L. G. Wang and A. Zunger, “Cluster-Doping Approach for Wide-Gap Semiconductors: The Case of p-Type ZnO,” Phys. Rev. Lett. 90, 256401 (2003).
  3. L. G. Wang and A. Zunger, “Dilute Nonisovalent (II-VI)-(III-V) Semiconductor Alloys: Monodoping, Codoping, and Cluster Doping in ZnSe-GaAs,” Phys. Rev. B 68, 125211 (2003).
  4. L. G. Wang and A. Zunger, “Why Are the 3d-5d Compounds CuAu and NiPt Stable, Whereas the 3d-4d Compounds CuAg and NiPd Are Not,” Phys. Rev. B 67, 092103 (2003).
  5. M. Sanati, L. G. Wang, and A. Zunger, “Adaptive Crystal Structures: CuAu and NiPt,” Phys. Rev. Lett. 90, 045502 (2003).
  6. L. G. Wang, S. J. Pennycook, and S. T. Pantelides, “The Role of the Nanoscale in Surface Reactions: CO2 on CdSe,” Phys. Rev. Lett. 89, 075506 (2002).
  7. L. G. Wang and A. Zunger, “Phosphorus and Sulphur Doping of Diamond,” Phys. Rev. B (Rapid Communication) 66, 161202 (2002).
  8. L. G. Wang, P. Kratzer, N. Moll, and M. Scheffler, “Size, Shape, and Stability of InAs Quantum Dots on the GaAs(001) Substrate,” Phys. Rev. B 62, 1897 (2000).
  9. L. G. Wang, P. Kratzer, M. Scheffler, and N. Moll, “Formation and Stability of Self-Assembled Coherent Islands in Highly Mismatched Heteroepitaxy, ” Phys. Rev. Lett. 82, 4042 (1999).
  10. L. G. Wang and M. Sob, “Structural Stability of Higher-Energy Phases and Its Relation to the Atomic Configurations of Extended Defects: The example of Cu,” Phys. Rev. B 60, 844 (1999).

Patents

Presentations

partially listed (total >110)
  1. L. G. Wang and C. Y. Wang: First-principles calculations of energies of impurities and doping effects at grain boundaries in nickel 11th International Conference on the Strength of Materials, Prague, Czech Republic, August 25-29, 1997.
  2. L. G. Wang, M. Sob, and V. Vitek: Theoretical tensile strength in metals and intemetallics by full-potential first-principles calculations. Fifth Central EuropeanWorkshop on the Electronic Structure of Metals and Alloys, Surfaces and Interfaces, Matrahaza, Hungary, October 2-4,1997.
  3. L. G. Wang, P. Kratzer, M. Scheffler: Formation of InAs quantum dots on the GaAs(001) substrate Workshop on "Growth and Transport Properties of Low-dimensional semiconductor quantum structures" Feb. 10-13, 1998, Schloss Ringberg, Rottach-Egern, Germany
  4. L.G. Wang, M. Sob, J. Havrankova, J. Vrestal: First-principles calculations of formation energies in Cr-based delta-phases. CALPHAD XXVII (Calculation of Phase Diagrams and Its Application), Beijing, China, 17-22/5. 1998.
  5. L. G. Wang and C. Y. Wang: Electronic Structure and doping effect of the ∑11(113)/[110] grain boundary in Ni. 9th Int. Conf. on Intergranular and Interphase Boundaries in Materials. Prague, Czech Republic, July 6-9, 1998.
  6. L. G. Wang, P. Kratzer, and M. Scheffler: Formation and Stability of self-assembled coherent islands in highly mismatched heteroepitaxy. The annual Meeting 1999 of The German Physical Society, March 21- 26, 1999, Munster, Germany
  7. L. G. Wang, P. Kratzer, and M. Scheffler: Formation and stability of self-assembled coherent islands in highly mismatched heteroepitaxy. 7th International Conference on "Formation of semiconductor inter-faces (ICFSI-7)" Jun. 21-25, 1999, Goteborg, Sweden
  8. L. G. Wang: Theoretical study of structural phase transitions Workshop on 'Calculation of Material properties using total energy and force methods and ab initio molecular dynamics" Aug. 9-18, 1999, Trieste, Italy
  9. L.G. Wang, M. Sob, J. Havrankova, J. Vrestal: First principles analysis of energetics of delta-phase formation in transition metal alloys. Int.Conf. on Progress in Computing of Physiochemical Properties, Warszawa, Poland, Nov. 18-20, 1999.
  10. L. G. Wang: Formation and stability of InAs quantum dots on the GaAs(001) substrate. Internal FHI workshop, Sept. 30- Oct. 2, 1999 Heringsdorf, Germany
  11. L. G. Wang, P. Kratzer, and M. Scheffler: Molecular Beam Epitaxy of GaAs and InAs/GaAs: Towards predictive growth simulations based on first-principles calculations International Symposium on Surface Science for Micro- and Nano-Device Fabrication (ISSS-3), Tokyo, Japan, Nov. 29 - Dec. 1, 1999
  12. L. G. Wang, P. Kratzer, M. Scheffler: Formation and stability of self-assembled coherent islands in highly mismatched heteroepitaxy. The 2000 March Meeting of The American Physical Society, Minneapolis, March 20-24, 2000
  13. L. G. Wang and M. Sob: First-principles study of higher-energy phases in Cu and its relation to the atomic configuration of extended defects. The 2000 March Meeting of The American Physical Society, March 20-24, 2000
  14. L. G. Wang: Formation and stability of self-organized quantum dots in highly-mismatched semiconductor heteroepitaxial growth. National Renewable Energy Laboratory, 1617 Cole Blvd, Golden, Colorado, July 17, 2000
  15. L. G. Wang, S. T. Pantelides, and S. J. Pennycook: Density-functional theory study of CO2 adsorption on CdSe(10-10). 2000 Fall Meeting of Materials Research Society, Boston, Massachusetts, Nov. 27-Dec. 1, 2000
  16. L. G. Wang, P. Kratzer, and M. Scheffler: Importance of the wetting phenomena in epitaxial growth. 2000 Fall Meeting of Materials Research Society, Boston, Massachusetts, Nov. 27-Dec. 1, 2000
  17. L. G. Wang, S. J. Pennycook, and S. T. Pantelides: Mechanism of CO2 fixation by semiconductor nanocrystals. The annual March Meeting 2001 of The American Physical Society, Seattle, March 12-16, 2001
  18. L. G. Wang, K. Varga, Z. Y. Zhang, S. J. Pennycook, and S. T. Pantelides: Effect of superstructures on the critical layer thickness for three-dimensional islanding in Stranski-Krastanow growth. The annual March Meeting 2001 of The American Physical Society, Seattle, March 12-16, 2001
  19. L. G. Wang and A. Zunger: Mono-doping, co-doping and cluster-doping. The annual March Meeting 2002 of The American Physical Society, Indianapolis, March 18-22, 2002
  20. L. G. Wang: Density functional theory and its applications to materials science. National Renewable Energy Laboratory, 1617 Cole Blvd, Golden, Colorado, Oct. 26, 2002
  21. L. G. Wang and A. Zunger: Why are the 3d-5d compounds CuAu and NiPt stable, whereas the 3d-4d compounds CuAg and NiPd are not. The annual March Meeting 2003 of The American Physical Society, Austin, March 3-7, 2003
  22. L. G. Wang and A. Zunger: Cluster doping of p-type ZnO by Ga and N: A first-principles study. The annual March Meeting 2003 of The American Physical Society, Austin, March 3-7, 2003
  23. L. G. Wang: Density functional theory and its application in solving materials science problems.University of Nabraska-Lincoln, Department of Physics and Astronomy and the Center for Materials Research and Analysis, Lincoln, Nebraska, April 4, 2003
  24. L. G. Wang: Ab initio study of surfaces and alloy phase stability NanoStellar Inc, Menlo Park, California, May 12, 2004
  25. L. G. Wang, E. Y. Tsymbal, and S. S. Jaswal: First-principles study of magnetic/organic interface: Adsorption of methanethiol on Co(0001). 5th International Symposium on Metallic Multilayers, Boulder, Colorado, 7-11 June, 2004
  26. L. G. Wang: Development of EAM potentials for Metal/Oxide systems. Mechanics and Computation Division, Stanford University, Oct. 12, 2005
  27. L. G. Wang: Density functional theory and its applications in materials science. Accelrys Software Inc. San Diego, California, Dec. 13, 2006
  28. L. G. Wang: … based on advanced quantum chemistry/physics simulations. Shell Westhollow Research Center, Houston, Texas, Feb. 12, 2007
  29. L. G. Wang : Density functional theory study of phase transformations and stability of metals and alloys. Department of Earth and Planetary Science, UC Berkeley, Berkeley, March 18, 2008