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 elec- tronic properties of Stun show a st...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 elec- tronic properties of Stun 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 Stun undergoes a pressure-induced phase transition from NaCl-type （B1） to CsCl-type structure （B2） at 117 GPa. The elastic constants of Stun 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.展开更多
基金supported by the National Natural Science Foundation of China (Nos.52274295,52104291,51874079)the Natural Science Foundation of Hebei Province,China (Nos.E2022501028,E2022501029,E2021501029,A2021501007,E2018501091,E2020501001,E2022501030)+4 种基金the Hebei Province Key Research and Development Plan Project,China (No.19211302D)Performance Subsidy Fund for Key Laboratory of Dielectric and Electrolyte Functional Material Hebei Province,China (No.22567627H)the Fundamental Research Funds for the Central Universities,China (Nos.N2223009,N2223010,N2123035,N2023040)the Science and Technology Project of Hebei Education Department,China (No.ZD2022158)the Central Guided Local Science and Technology Development Fund Project of Hebei Province,China (No.226Z4401G).
基金supported by the National Natural Science Foundation of China (Nos. 52074069, 52174314)the Natural Science Foundation of Hebei Province,China (Nos. E2020501022, E2022501030)+2 种基金the Fundamental Research Funds for the Central Universities,China (Nos. N2223027, N2223009)the Science and Technology Project of Hebei Education Department,China (Nos. ZD2021331)Performance Subsidy Fund for Key Laboratory of Dielectric and Electrolyte Functional Material Hebei Province,China (No. 22567627H)。
文摘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 elec- tronic properties of Stun 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 Stun undergoes a pressure-induced phase transition from NaCl-type （B1） to CsCl-type structure （B2） at 117 GPa. The elastic constants of Stun 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.
