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Relativistic effects in the optical response of HgSe by time‐dependent density functionals theory
Author(s) -
de Boeij P. L.,
Kootstra F.,
Snijders J. G.
Publication year - 2001
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.1516
Subject(s) - time dependent density functional theory , density functional theory , indium antimonide , relativistic quantum chemistry , physics , local density approximation , scalar (mathematics) , condensed matter physics , quantum mechanics , quantum electrodynamics , chemistry , geometry , mathematics
We treat the dominant relativistic effects in the optical response properties of mercury selenide using time‐dependent density functional theory (TDDFT). The scalar relativistic effects have been included within the zeroth‐order regular approximation (ZORA) in both the ground‐state DFT calculations and in the time‐dependent response calculations. Within this approximation the HgSe crystal is found to be a semimetal. In a previous study [J Chem Phys 2001, 114, 1860] we have shown that TDDFT/ZORA can be applied successfully to narrow‐gap semiconductors, such as indium antimonide, that become semimetallic within the local density approximation when scalar relativistic effects are included. Results are given for the band structure, the static dielectric constant ϵ ∞ , and the dielectric function ϵ(ω) of HgSe, and these results are compared with the similar ones for InSb. We find considerably improved results for the dielectric function of HgSe when relativistic effects are included. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem, 2001