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

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Anharmonic vibrational properties in periodic systems: energy, electron-phonon coupling, and stress. / Monserrat, Bartomeu; Drummond, Neil; Needs, R. J.
In: Physical review B, Vol. 87, No. 14, 144302, 08.04.2013.

Research output: Contribution to Journal/MagazineJournal articlepeer-review

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Monserrat B, Drummond N, Needs RJ. Anharmonic vibrational properties in periodic systems: energy, electron-phonon coupling, and stress. Physical review B. 2013 Apr 8;87(14):144302. doi: 10.1103/PhysRevB.87.144302

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Monserrat, Bartomeu ; Drummond, Neil ; Needs, R. J. / Anharmonic vibrational properties in periodic systems: energy, electron-phonon coupling, and stress. In: Physical review B. 2013 ; Vol. 87, No. 14.

Bibtex

@article{5952ef6dabb34c829692989eb2559399,
title = "Anharmonic vibrational properties in periodic systems: energy, electron-phonon coupling, and stress",
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.",
author = "Bartomeu Monserrat and Neil Drummond and Needs, {R. J.}",
note = "{\textcopyright}2013 American Physical Society",
year = "2013",
month = apr,
day = "8",
doi = "10.1103/PhysRevB.87.144302",
language = "English",
volume = "87",
journal = "Physical review B",
issn = "1550-235X",
publisher = "AMER PHYSICAL SOC",
number = "14",

}

RIS

TY - JOUR

T1 - Anharmonic vibrational properties in periodic systems: energy, electron-phonon coupling, and stress

AU - Monserrat, Bartomeu

AU - Drummond, Neil

AU - Needs, R. J.

N1 - ©2013 American Physical Society

PY - 2013/4/8

Y1 - 2013/4/8

N2 - 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.

AB - 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.

U2 - 10.1103/PhysRevB.87.144302

DO - 10.1103/PhysRevB.87.144302

M3 - Journal article

VL - 87

JO - Physical review B

JF - Physical review B

SN - 1550-235X

IS - 14

M1 - 144302

ER -