Using the density functional methods, we study electronic and structural properties of stoichiometric phases of tantalum mononitride (TaN). The e phase is found to be most stable, closely followed by the theta phase. Interestingly, we find that the cubic delta phase of the stoichiometric TaN undergoes a spontaneous distortion into a tetragonal structure. This is attributed to a Jahn-Teller type distortion that lifts degeneracy at the Fermi level. The electronic structures indicate that the largest carrier density is expected for delta-TaN while theta-TaN is close to a quasi-one-climensional conductor. (C) 2008 Elsevier B.V. All rights reserved.
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China Acad Engn Phys, Inst Mat, POB 9-5, Jiangyou 621907, Sichuan, Peoples R ChinaChina Acad Engn Phys, Inst Mat, POB 9-5, Jiangyou 621907, Sichuan, Peoples R China
Liu, Peng-Chuang
Xian, Ya-Jiang
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Sci & Technol Surface Phys & Chem Lab, POB 9-35, Jiangyou 621908, Sichuan, Peoples R ChinaChina Acad Engn Phys, Inst Mat, POB 9-5, Jiangyou 621907, Sichuan, Peoples R China
Xian, Ya-Jiang
Wang, Xin
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Sci & Technol Surface Phys & Chem Lab, POB 9-35, Jiangyou 621908, Sichuan, Peoples R ChinaChina Acad Engn Phys, Inst Mat, POB 9-5, Jiangyou 621907, Sichuan, Peoples R China
Wang, Xin
Zhang, Yu-Ting
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Sci & Technol Surface Phys & Chem Lab, POB 9-35, Jiangyou 621908, Sichuan, Peoples R ChinaChina Acad Engn Phys, Inst Mat, POB 9-5, Jiangyou 621907, Sichuan, Peoples R China
Zhang, Yu-Ting
Zhang, Peng-Cheng
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Sci & Technol Surface Phys & Chem Lab, POB 9-35, Jiangyou 621908, Sichuan, Peoples R ChinaChina Acad Engn Phys, Inst Mat, POB 9-5, Jiangyou 621907, Sichuan, Peoples R China