INVESTIGATION OF NEW POLYMORPHIC VARIETIES OF BORON NITRIDE WITH DIAMOND-LIKE STRUCTURES
The article presents a theoretical study of new polymorphic varieties of boron nitride with diamond-like structures. As a result of calculations by the density functional theory method in the gradient approximation, the possibility of stable existence of four new structural varieties of boron nitrid...
| Main Authors: | , |
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| Format: | Article |
| Language: | Russian |
| Published: |
Tver State University
2020-12-01
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| Series: | Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов |
| Subjects: | |
| Online Access: | https://physchemaspects.ru/2020/doi-10-26456-pcascnn-2020-12-493/ |
| Summary: | The article presents a theoretical study of new polymorphic varieties of boron nitride with diamond-like structures. As a result of calculations by the density functional theory method in the gradient approximation, the possibility of stable existence of four new structural varieties of boron nitride: BN — LA4, BN — LA5, BN — LA6 and BN — LA7 was established. The sublimation energy of new BN phases varies in the range from 16,85 to 17,84 eV/(BN), the band gap is from 4,34 to 6,07 eV. The bulk density of BN polymorphs varies from 3,020 to 3,452 g/cm^3. |
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| ISSN: | 2226-4442 2658-4360 |