First principle study on the electronic and magnetic properties in Zn0.75Cr0.25M (M = S, Se, Te) semiconductors
First principle study on the electronic and magnetic properties in Zn0.75Cr0.25M (M = S, Se, Te) semiconductors
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Zn0.75Cr0.25M（M=S、Se、Te）半导体电子和磁性能的第一原理研究
DOI：
10.1016/j.jallcom.2012.06.017
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发表时间：
2012-10
影响因子：
6.2
通讯作者：
Zha, Gang-qiang
中科院分区：
文献类型：
--
作者：
Huang, Yu-hong;Jie, Wan-qi;Zha, Gang-qiang
用第一性原理法研究了Zn 0.75 Cr 0.25 M （M= S, Se, Te）的结构、电子和磁性能。Zn 0.75 Cr 0.25 M的形成能和内聚能均为负值，其绝对值随原子半径的增大和阴离子电负性的增大而减小。Zn 0.75 Cr 0.25 M表现出半金属特征，能带隙分别为1.06、0.65和0.83 eV。Zn 0.75 Cr 0.25 S、Zn 0.75 Cr 0.25 Se和Zn 0.75 Cr 0.25 Te的常规自旋间隙分别为2.91、2.16和1.75 eV，随着阴离子半径的增大而依次减小，与ZnM二元化合物中观察到的结果相似。由于Cr三维态的影响，三种材料的交换分裂能Δ x （pd）均为负值，说明有效势对少数自旋比多数自旋更有吸引力，且其绝对值Δ x （pd）随阴离子原子半径的增大而减小。N 0 α的正值表明Zn-s和Cr-3d态之间的相互作用是排斥的，而N 0 β的负值表明价带的p-d相互作用更具吸引力。这些结果表明，Zn 0.75 Cr 0.25 M在自旋电子学中具有很好的应用前景。
Using the first-principle method, the structural, electronic and magnetic properties of Zn 0.75 Cr 0.25 M (M= S, Se, Te) have been investigated. The calculated formation energy and cohesive energy of Zn 0.75 Cr 0.25 M are negative and the absolute values of them decrease with the increase of atomic radius as well as the electronegativity of the anions. Zn 0.75 Cr 0.25 M display half-metallic characteristics with energy band gaps of 1.06, 0.65 and 0.83 eV, respectively. The conventional gaps for minority spin are 2.91, 2.16 and 1.75 eV for Zn 0.75 Cr 0.25 S, Zn 0.75 Cr 0.25 Se and Zn 0.75 Cr 0.25 Te respectively, which decrease with the increase of anion radius successively, similar to that observed in the binary compounds of ZnM. For all the three materials, exchange splitting energies Δ x (pd) due to the effect of Cr 3d state are negative, implying that the effective potential is more attractive for minority spin than that for majority spin, and the absolute value of Δ x (pd) decreases with the increase of atomic radius of anions. The calculated positive values of N 0 α suggest interactions between Zn-s and Cr-3d states are repulsive, while the negative values of N 0 β show that p–d interactions at the valence band are more attractive. All these conclusions demonstrate that Zn 0.75 Cr 0.25 M are promising candidates for practical applications in spintronics.
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影响因子：
3.7
作者：
R. McNorton;T. Schuler;J. M. Maclaren;R. Stern
通讯作者：
R. McNorton;T. Schuler;J. M. Maclaren;R. Stern
影响因子：
2.8
作者：
Mukesh Jain
通讯作者：
Mukesh Jain
影响因子：
5
作者：
N. Samarth;J. Furdyna
通讯作者：
N. Samarth;J. Furdyna
影响因子：
8.6
作者：
Saito, H;Zayets, V;Ando, K
通讯作者：
Ando, K
DOI：
10.1088/0022-3727/40/21/045
发表时间：
2007-10
期刊：
Journal of Physics D: Applied Physics
影响因子：
--
作者：
Yong Liu;Banggui Liu
通讯作者：
Yong Liu;Banggui Liu