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To(Γ) phonons in GaAs under uniaxial strain
Author(s) -
Lino A. T.,
Meskini N.,
Alves H. W. L.,
Kunc K.
Publication year - 1993
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.560450107
Subject(s) - phonon , condensed matter physics , density functional theory , elasticity (physics) , ab initio , local density approximation , physics , strain (injury) , relaxation (psychology) , plane wave , materials science , quantum mechanics , thermodynamics , psychology , social psychology , medicine
Using the density‐functional theory in the local‐density approximation, norm‐conserving pseudopotentials, and plane‐wave expansions, we have developed a simple way to calculate ab initio the uniaxial strain dependence of the TO(Γ) phonon mode in GaAs, including the envolved relaxations effects. The relaxation response of the system was evaluated from the use of the elasticity theory. Our results confirm the experimental evidence and show a reasonable agreement with the observed data for the frequency splitting of this phonon mode. © 1993 John Wiley & Sons, Inc.