Rights statement: ©2013 American Physical Society
Final published version, 637 KB, PDF document
Research output: Contribution to Journal/Magazine › Journal article › peer-review
Research output: Contribution to Journal/Magazine › Journal article › peer-review
}
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 -