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Optical properties studied using linear muffin-tin orbital theory

Hobbs, David LU ; Piparo, E; Girlanda, R and Monaca, M (1995) In Journal of Physics: Condensed Matter 7. p.2541-2552
Abstract
A new method is presented for calculating optical properties within the framework of the self-consistent linear muffin-tin orbital (LMTO) band-structure theory. We show how Green's second identity along with the commutation relation between the position and Hamiltonian operators may be used to calculate, independently of the gauge, the velocity matrix elements required for optical properties. The method has been applied to calculate the imaginary part of the dielectric function epsilon 2(E) for FeSi and Si. Notably, the new expressions for matrix elements are also valid for Hamiltonians in which non-local potentials are included.
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author
publishing date
type
Contribution to journal
publication status
published
in
Journal of Physics: Condensed Matter
volume
7
pages
2541 - 2552
publisher
IOP Publishing
external identifiers
  • scopus:0342418888
ISSN
1361-648X
language
English
LU publication?
no
id
efd2beac-a31d-44b9-8094-1c6da3180d04
date added to LUP
2016-09-09 16:40:10
date last changed
2017-06-09 11:12:56
@article{efd2beac-a31d-44b9-8094-1c6da3180d04,
  abstract     = {A new method is presented for calculating optical properties within the framework of the self-consistent linear muffin-tin orbital (LMTO) band-structure theory. We show how Green's second identity along with the commutation relation between the position and Hamiltonian operators may be used to calculate, independently of the gauge, the velocity matrix elements required for optical properties. The method has been applied to calculate the imaginary part of the dielectric function epsilon 2(E) for FeSi and Si. Notably, the new expressions for matrix elements are also valid for Hamiltonians in which non-local potentials are included.},
  author       = {Hobbs, David and Piparo, E and Girlanda, R and Monaca, M},
  issn         = {1361-648X},
  language     = {eng},
  pages        = {2541--2552},
  publisher    = {IOP Publishing},
  series       = {Journal of Physics: Condensed Matter},
  title        = {Optical properties studied using linear muffin-tin orbital theory},
  volume       = {7},
  year         = {1995},
}