First-principles study of electronic structure of transition metal nitride: ReN under normal and high pressure |
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Authors: | A.T. Asvini meenaatciR. Rajeswarapalanichamy K. Iyakutti |
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Affiliation: | a Department of Physics, N.M.S.S.V.N College, Madurai, Tamil Nadu 625019, India b School of Physics, Madurai Kamaraj University, Tamil Nadu 625021, India |
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Abstract: | First-principles calculation was performed using tight-binding LMTO method with local density approximation (LDA) and atomic sphere approximation (ASA) to understand the electronic properties of rhenium nitride. The equilibrium geometries, the electronic band structure, the total and partial DOS are obtained under various pressures and are analyzed in comparison with the available experimental data. The most stable structure of ReN is NiAs like structure. Our results indicate that ReN can be used as a super-hard conductor. We estimated the average electron-phonon coupling constant to be 1.65 and superconducting transition temperature (Tc) is 5.1 K. The Tc value increases with the increase in pressure. |
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Keywords: | Rhenium nitride Electronic structure Structural phase transition Superconducting transition temperature |
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