Dynamical stability, vibrational, and optical properties of anti-perovskite A3BX (Ti3TlN, Ni3SnN, and Co3AlC) phases: A first principles study
We have investigated various physical properties including phonon dispersion, thermodynamic parameters, optical constants, Fermi surface, Mulliken bond population, theoretical Vickers hardness, and damage tolerance of anti-perovskite A3BX phases for the first time by employing density functional the...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing LLC
2020-09-01
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| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/5.0022376 |