First-principles calculations of structural, electronic, magnetic and elastic properties of Mo2FeB2 under high pressure
The structural, electronic, magnetic and elastic properties of Mo2FeB2 under high pressure have been investigated with first-principles calculations. Furthermore, the thermal dynamic properties of Mo2FeB2 were also studied with the quasi-harmonic Debye model. The volume of Mo2FeB2 decreases with the...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
The Royal Society
2018-01-01
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| Series: | Royal Society Open Science |
| Subjects: | |
| Online Access: | https://royalsocietypublishing.org/doi/pdf/10.1098/rsos.172247 |