First Principles Investigation of Electronic Property and High Pressure Phase Stability of SmN |
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| Authors: | Ai-min Hao Jing Bai Shao-hua Luo Xi-wei Qi |
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| Affiliation: | Key Laboratory of Dielectric and Electrolyte Functional Material Hebei Province, School of Resources and Materials, Northeastern University at Qinhuangdao, Qinhuangda 066004, China |
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| Abstract: | An investigation of electronic property and high pressure phase stability of SmN has been conducted using first principles calculations based on density functional theory. The electronic properties of SmN show a striking feature of a half metal, the majority-spin electrons are metallic and the minority-spin electrons are semiconducting. It was found that SmN undergoes a pressure-induced phase transition from NaCl-type (B1) to CsCl-type structure (B2) at 117 GPa. The elastic constants of SmN satisfy Born conditions at ambient pressure, indicating that B1 phase of SmN is mechanically stable at 0 GPa. The result of phonon spectra shows that B1 structure is dynamically stable at ambient pressure, which agrees with the conclusion derived from the elastic constants. |
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| Keywords: | First principles calculation Electronic property Phase stability Elastic constants |
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