| Autor: |
Keen, Harry D. J., Julian, Stephen R., Hermann, Andreas |
| Jazyk: |
angličtina |
| Rok vydání: |
2021 |
| Předmět: |
|
| Zdroj: |
Keen, H D J, Julian, S R & Hermann, A 2021, ' Ab initio study of pressure-induced structural and electronic phase transitions in Ca2RuO4 ', Physical Review B, vol. 104, no. 8, 085143, pp. 1-8 . https://doi.org/10.1103/PhysRevB.104.085143 |
| Popis: |
Ca2RuO4 is a compound with a Mott insulating ground state, which responds to external pressure in a variety of ways, some of which are expected (an insulator-metal transition) while others are more surprising (an expansion of the c lattice constant). We provide here a comprehensive study of these pressure-induced structural and electronic changes using DFT+U calculations, and demonstrate generally good agreement with experiment. The insulator-metal transition is reproduced and coincides with an isostructural transition, the c lattice expansion, RuO6 octahedral distortions and associated changes to the Ru 4d orbital order. The metallic part of the phase diagram features several competing phases. The high-pressure Bbcm phase is found to be unstable in the ground state over a broad pressure range and suggested to be thermally stabilised instead. |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
|
