| Автор | Yoshihisa Matsumoto |
| Автор | Masahiko Morinaga |
| Автор | Mitsuaki Furui |
| Дата выпуска | 1999-01-25 |
| dc.description | The electronic structures of metalloid elements, X (X = B, C, N) existing at the octahedral interstitial site in bcc Cr were calculated by the molecular orbital method. The covalent interaction between X and Cr atoms changed in the order B > C > N, whereas the ionic interaction changed in the reverse order. It was shown that the first-nearest-neighbour Cr atoms moved away from the metalloid element at the centre, by about 40% in the unit of half the lattice parameter. As a result, a nearly regular octahedron of Cr atoms was formed locally around the metalloid element. Such a calculated X-Cr distance in bcc Cr was found to be observed commonly in various crystal structures of compounds. |
| Формат | application.pdf |
| Издатель | Institute of Physics Publishing |
| Название | Modification of electronic states of bcc Cr due to local atomic displacements around interstitial atoms B, C and N |
| Тип | paper |
| DOI | 10.1088/0953-8984/11/3/016 |
| Electronic ISSN | 1361-648X |
| Print ISSN | 0953-8984 |
| Журнал | Journal of Physics: Condensed Matter |
| Том | 11 |
| Первая страница | 767 |
| Последняя страница | 778 |
| Выпуск | 3 |
