| Автор | A Amore Bonapasta |
| Дата выпуска | 1996-12-09 |
| dc.description | Three vibrational frequencies have been recently observed in hydrogenated GaAs and assigned to the localized modes of two H atoms in a complex whose geometry, however, has not been identified. In the present study, the structural, electronic and vibrational properties of a number of configurations of the complex have been investigated by performing first-principles total energy calculations. Although the best agreement between theoretical and experimental results has been found in the case of the stable configuration, the geometry of the complex could not be definitively established because a metastable configuration may also account for the experimental frequencies. The reorientation of the complex in the stable configuration has been subsequently investigated and suggestions have been made for experiments based on infrared-absorption spectroscopy involving application of stress which can resolve the uncertainty as regards the above two configurations. |
| Формат | application.pdf |
| Издатель | Institute of Physics Publishing |
| Название | Structural properties and reorientation of the complex in gallium arsenide: a theoretical study |
| Тип | paper |
| DOI | 10.1088/0953-8984/8/50/030 |
| Electronic ISSN | 1361-648X |
| Print ISSN | 0953-8984 |
| Журнал | Journal of Physics: Condensed Matter |
| Том | 8 |
| Первая страница | 11069 |
| Последняя страница | 11082 |
| Аффилиация | A Amore Bonapasta; Consiglio Nazionale delle Ricerche, ICMAT, V Salaria Km 29, 5 CP 10, 00016 Monterotondo Scalo, Italy |
| Выпуск | 50 |
