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

By B. Monserrat, N. Drummond, R. Needs. 2013

135 citations recorded by the source corpus.

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.

Subfields: Condensed Matter Physics, Geophysics, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/00e79c11672071100eed09e7a83df7e57900b873

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Condensed Matter Physics

1. J. A. Flores-Livas
2. A. Sanna
3. Ryotaro Arita
4. L. Boeri
5. M. Eremets
6. G. Profeta
7. Feliciano Giustino
8. Alexandre Tkatchenko

In Geophysics

1. J. A. Flores-Livas
2. Feliciano Giustino
3. Alexandre Tkatchenko
4. Anthony Reilly
5. Ryotaro Arita
6. M. Eremets
7. G. Profeta
8. A. Sanna

In Materials Chemistry

1. A. Sanna
2. J. A. Flores-Livas
3. Feliciano Giustino
4. Alexandre Tkatchenko
5. Anthony Reilly
6. G. Profeta
7. J. Hoja
8. K. Müller

Citations in the corpus

• First‐principles modeling of molecular crystals: structures and stabilities, temperature and pressure (2017, methodology): “Recently, a so-called vibrational self-consistent field (VSCF) method was developed, in which anharmonicity is explored by calculating several points along normal-mode displacements.(42) This method has already been applied to solid molecular hydrogen(43) and ice.”
• A perspective on conventional high-temperature superconductors at high pressure: Methods and materials (2019, methodology): “tations in AIMD methods, several DFT-based methods have recently been developed for treating anharmonic effects in solids non-perturbatively, which rely on the vibrational self-consistent-field theory [215, 216] and the self-consistent phonon (SCP) theory [217, 218, 219, 207, 220], which can incorpor”
• Electron-phonon interactions from first principles (2016, background): “Ab initio investigations of anharmonic effects on the temperature dependence of band gaps have recently been reported [275, 294].”