Influence of Spin-Orbit Interaction on Band Structure and Elastic Properties of PbTe

• Authors: T. Radzyński , A. Łusakowski
• Languages of publication: EN

Abstracts

EN

Inclusion of spin-orbit interaction in density functional theory calculations of PbTe band structure leads to wrong results concerning the symmetry of valence and conduction band wave functions. Using two ab initio codes: OpenMX and Quantum Espresso we show that changing the spin-orbit coupling strength in pseudopotentials for Pb it is possible to obtain proper energy gap and wave functions of proper symmetries.

Keywords

EN

31.15.A-; 31.15.aj; 71.20.-b; 87.19.rd

Discipline

• 71.20.-b: Electron density of states and band structure of crystalline solids
• 87.19.rd: Elastic properties
• 31.15.A-: Ab initiocalculations
• 31.15.aj: Relativistic corrections, spin-orbit effects, fine structure; hyperfine structure

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2009
• Volume: 116
• Issue: 5
• Pages: 954-955

Dates

published

2009-11

Contributors

author

T. Radzyński

• Institute of Physics, Polish Academy of Sciences, al. Lotników 32/46, 02-668 Warsaw, Poland

author

A. Łusakowski

• Institute of Physics, Polish Academy of Sciences, al. Lotników 32/46, 02-668 Warsaw, Poland

References

• 1. K. Hummer, A. Grüneis, G. Kresse, Phys. Rev. B 75, 195211 (2007)
• 2. M. Städele, M. Moukara, J.A. Majewski, P. Vogl, Phys. Rev. B 59, 10031 (1999)
• 3. S.-H. Wei, A. Zunger, Phys. Rev. B 55, 13605 (1997)
• 4. http://www.openmx-sqare.org
• 5. http://www.pwscf.org
• 6. J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)

Identifiers

DOI

10.12693/APhysPolA.116.954