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.

11 pages, 7 figures

References in corpus (2)

• Entropy driven stabilization of energetically unstable crystal structures explained from first principles theory
• Effect of quantization of vibrations on the structural properties of crystals

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