Anharmonic vibrational properties in periodic systems: energy, electron-phonon coupling, and stress

Monserrat, Bartomeu and Drummond, Neil and Needs, R. J. (2013) Anharmonic vibrational properties in periodic systems: energy, electron-phonon coupling, and stress. Physical review B, 87 (14). ISSN 1550-235X

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Abstract

A unified approach is used to study vibrational properties of periodic systems with first-principles methods and including anharmonic effects. Our approach provides a theoretical basis for the determination of phonon-dependent quantities at finite temperatures. The low-energy portion of the Born-Oppenheimer energy surface is mapped and used to calculate the total vibrational energy including anharmonic effects, electron-phonon coupling, and the vibrational contribution to the stress tensor. We report results for the temperature dependence of the electronic band gap and the linear coefficient of thermal expansion of diamond, lithium hydride, and lithium deuteride.

Item Type:
Journal Article
Journal or Publication Title:
Physical review B
Additional Information:
©2013 American Physical Society
ID Code:
63288
Deposited By:
Deposited On:
08 Apr 2013 15:49
Refereed?:
Yes
Published?:
Published
Last Modified:
25 Nov 2020 02:10