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首页> 外文期刊>Current Science: A Fortnightly Journal of Research >First-principles study of the electronic, magnetic and structural properties of ZnO and Zn1-xCrxO (x=0.125, 0.25, 0.375, 0.5) in the room temperature wurtzite structure
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First-principles study of the electronic, magnetic and structural properties of ZnO and Zn1-xCrxO (x=0.125, 0.25, 0.375, 0.5) in the room temperature wurtzite structure

机译：ZnO和Zn1-XCRXO的电子，磁性和结构性能的第一原理研究（x = 0.125,0.25,0.25,0.5,0.5）

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摘要

First-principles electronic structure calculations were presented to study the electronic, magnetic and structural properties of pure ZnO and Zn1-xCrxO (x = 0.125, 0.25, 0.375, 0.5) in the room temperature (293 K) wurtzite structure. Pure ZnO is found to be a non-magnetic insulator due to perfectly paired electrons in each Zn-3d orbital. This material encounters nonmagnetic insulator to a ferromagnetic half-metal for x = 0.125 and then to a ferromagnetic metal for x = 0.25. The ferromagnetic metallic phase maintains up to x = 0.5. It is revealed in this study that 100% spin polarization is responsible for the half-metallic behaviour of Zn0.875Cr0.125O. Nevertheless, partial filling of Cr-3d(xy/z2-r2) orbital in the spin-up channel together with a minute, but finite contribution of electrons from the Cr-3d(xy/z2-r2) orbitals at E-F for the spin-down channel are together responsible for the metallic behaviour of Zn1-xCrxO (x &= 0.25). The ferromagnetism in all the Cr-substituted compounds arises from strong Hund's rule coupling. Eventually, a trivial variation in the Zn-O/Zn-Zn bond distances and. Zn-O-Zn bond angles caused by Cr doping is responsible for a minor structural distortion in Zn0.5Cr0.5O.
机译：提出了第一原理的电子结构计算，研究了纯ZnO和Zn1-XCRXO（X = 0.125,0.25,0.5,0.5,0.5,0.5）的电子，磁性和结构性质在室温（293k）纯突结构中。由于每个Zn-3D轨道中的完美配对电子，发现纯ZnO是非磁绝缘体。该材料将非磁性绝缘体遇到X = 0.125的铁磁性半金属，然后用于X = 0.25的铁磁金属。铁磁性金属相保持高达x = 0.5。在该研究中揭示了100％自旋极化是Zn0.875Cr0.125O的半金属行为负责。然而，将旋转通道中的Cr-3D（XY / Z2-R2）轨道部分填充在一起，但在EF的CR-3D（XY / Z2-R2）轨道上有限的电子贡献，用于旋转-Down信道与Zn1-XCRXO的金属行为负责（x＆amp; = 0.25）。所有Cr替代化合物中的铁磁性来自强大的HUND的规则耦合。最终，Zn-O / Zn-Zn键距离和距离变化距离和。 CR掺杂引起的Zn-O-Zn键角负责Zn0.5Cr0.5O中的次要结构变形。

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