Promising half-metallicity in ductile NbF3: a first-principles prediction

文献情報

出版日 2018-01-17

DOI 10.1039/C7CP04985D

インパクトファクター 3.676

著者

Bo Yang, Junru Wang, Xiaobiao Liu

原文を見る

要旨

Materials with half-metallicity are long desired in spintronics. Using first-principles calculations, we predicted that the already-synthesized NbF3 crystal is a promising half-metal with a large exchange splitting and stable ferromagnetism. The mechanical stability, ductility and softness of the NbF3 crystal were confirmed by its elastic constants and moduli. The Curie temperature (TC = 120 K) estimated from the Monte Carlo simulations based on the 3D Ising model is above the liquid nitrogen temperature (78 K). The ferromagnetism and half-metallicity can be preserved on the surfaces of NbF3. The NbOF2 formed by substituting F with O atoms, however, has an antiferromagnetic ground state and a normal metallic band structure. This work opens an avenue for half-metallic materials and may find applications in spintronic devices.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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