A DFT Study of the Electronic, Magnetic and Structural Properties of Rutile VO2

被引:6
作者
Biswas, Sarajit [1 ,2 ]
机构
[1] Barasat Govt Coll, Dept Phys, 10 KNC Rd, Kolkata 700124, India
[2] West Bengal State Univ, Dept Phys, Kolkata 700126, India
关键词
Density functional theory (DFT); Transition metal oxides; Rutile; Half-metal; Coulomb interaction; Crystal structure of VO2; METAL-INSULATOR-TRANSITION; MOTT-HUBBARD; ELECTRICAL-PROPERTIES; DIOXIDE; PEIERLS; VIEW; RUO2;
D O I
10.1007/s40010-021-00731-2
中图分类号
O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];
学科分类号
07 ; 0710 ; 09 ;
摘要
The electronic, magnetic and structural properties of rutile VO2 are investigated by employing density functional theory (DFT). In the high-temperature tetragonal structure (I4(2)/mnm), VO2 is a nonmagnetic metal. All the V-t(2g) states are partially occupied by the single V 3d electron, which is responsible for the metallic behavior of VO2. The electronic and magnetic properties of rutile VO2 change significantly upon the application of on-site Coulomb interaction U. The system undergoes a first step transition from nonmagnetic metal to a ferromagnetic metallic phase at U = 1 eV. Eventually, VO2 encounters a metal to half-metal transition for U = 2 eV, preserving ferromagnetism in the half-metallic phase. From this study, the polarization of V-3d electrons arising from the electron correlation due to the application of U is accounted for metal to half-metal transition in VO2. The combined effect of p-d hybridizations and the anti-ferromagnetic coupling of V and O atoms is responsible for the ferromagnetism of half-metallic VO2. Nevertheless, an insignificant structural distortion is observed across the metal to half-metal transition.
引用
收藏
页码:117 / 128
页数:12
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