Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1808191 | Physica B: Condensed Matter | 2016 | 6 Pages |
Abstract
The strength of phonon anharmonicity is investigated in the framework of the Density Functional Perturbation Theory via an applied constant electric field. In contrast to routine approaches, we have employed the electric field as an effective probe to quest after the quasi-harmonic and anharmonic effects. Two typical tetrahedral semiconductors (diamond and silicon) have been selected to test the efficiency of this approach. In this scheme the applied field is responsible for establishing the perturbation and also inducing the anharmonicity in systems. The induced polarization is a result of changing the electronic density while ions are located at their ground state coordinates or at a specified strain. Employing this method, physical quantities of the semiconductors are calculated in presence of the electron-phonon interaction directly and, phonon-phonon interaction, indirectly. The present approach, which is in good agreement with previous theoretical and experimental studies, can be introduced as a benchmark to simply investigate the anharmonicity and pertinent consequences in materials.
Related Topics
Physical Sciences and Engineering
Physics and Astronomy
Condensed Matter Physics
Authors
Zohreh Dabiri, Ali Kazempour, Mohammad Ali Sadeghzadeh,