First-principles study of anharmonic phonon effects in tetrahedral semiconductors via an external electric field
| Autor: | Mohammad Ali Sadeghzadeh, Ali Kazempour, Zohreh Dabiri |
|---|---|
| Rok vydání: | 2016 |
| Předmět: |
Physics
Condensed matter physics Phonon business.industry Anharmonicity 02 engineering and technology 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Induced polarization Electronic Optical and Magnetic Materials Condensed Matter::Materials Science Semiconductor Electric field 0103 physical sciences Density functional theory Electrical and Electronic Engineering 010306 general physics 0210 nano-technology Ground state business Electronic density |
| Zdroj: | Physica B: Condensed Matter. 501:95-100 |
| ISSN: | 0921-4526 |
| DOI: | 10.1016/j.physb.2016.08.022 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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