| Автор | R A Evarestov |
| Автор | A I Panin |
| Автор | A V Bandura |
| Автор | M V Losev |
| Дата выпуска | 2008-06-01 |
| dc.description | The results of LCAO DFT calculations of lattice parameters, cohesive energy and bulk modulus of the crystalline uranium nitrides UN, U<sub>2</sub>N<sub>3</sub> and UN<sub>2</sub> are presented and discussed. The LCAO computer codes Gaussian03 and Crystal06 are applied. The calculations are made with the uranium atom relativistic effective small core potential by Stuttgart-Cologne group (60 electrons in the core). The calculations include the U atom basis set optimization. Powell, Hooke-Jeeves, conjugated gradient and Box methods are implemented in the author's optimization package, being external to the codes for molecular and periodic calculations. The basis set optimization in LCAO calculations improves the agreement of the lattice parameter and bulk modulus of UN crystal with the experimental data, the change of the cohesive energy due to the optimization is small. The mixed metallic-covalent chemical bonding is found both in LCAO calculations of UN and U<sub>2</sub>N<sub>3</sub> crystals; UN<sub>2</sub> crystal has the semiconducting nature. |
| Формат | application.pdf |
| Издатель | Institute of Physics Publishing |
| Копирайт | © 2008 IOP Publishing Ltd |
| Название | Electronic structure of crystalline uranium nitrides UN, U<sub>2</sub>N<sub>3</sub> and UN<sub>2</sub>: LCAO calculations with the basis set optimization |
| Тип | paper |
| DOI | 10.1088/1742-6596/117/1/012015 |
| Electronic ISSN | 1742-6596 |
| Print ISSN | 1742-6588 |
| Журнал | Journal of Physics: Conference Series |
| Том | 117 |
| Первая страница | 12015 |
| Последняя страница | 12022 |
| Аффилиация | R A Evarestov; Department of Quantum Chemistry, St. Petersburg State University, University Prospect 26, Stary Peterghof, St. Petersburg, 198504, Russia |
| Аффилиация | A I Panin; Department of Quantum Chemistry, St. Petersburg State University, University Prospect 26, Stary Peterghof, St. Petersburg, 198504, Russia |
| Аффилиация | A V Bandura; Department of Quantum Chemistry, St. Petersburg State University, University Prospect 26, Stary Peterghof, St. Petersburg, 198504, Russia |
| Аффилиация | M V Losev; Department of Quantum Chemistry, St. Petersburg State University, University Prospect 26, Stary Peterghof, St. Petersburg, 198504, Russia |
| Выпуск | 1 |
