Magnetism of chalcopyrite semiconductors: Cd1-xMnxGeP2
Magnetism of chalcopyrite semiconductors: Cd1-xMnxGeP2
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黄铜矿半导体的磁性：Cd1-xMnxGeP2
DOI：
10.1103/physrevb.63.201202
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发表时间：
2001
影响因子：
3.7
通讯作者：
T. Oguchi
中科院分区：
文献类型：
--
作者：
Yu;W. Geng;A. Freeman;T. Oguchi
采用局域密度第一原理全势线性缀加平面波FLAPW！和DMOL 3方法在局域密度近似~LDA！广义梯度近似GGA！我们发现反铁磁原子力显微镜的总能量为1.25 μ m。状态低于相应的铁磁~FM！国家对allx研究。GGA给出了一个更好的描述的磁性能比LDA主要是由于其更好的预测结构，特别是对于高Mn浓度。Cd_（12）x Mn_xGeP_2的总自旋矩为5.0mB/Mn原子。Mn和P之间的FM对准增加了Mn-Mn FM耦合的总能量，并且使得AFM有序化更优选。
The recently reported room-temperature ferromagnetism in Cd 12xMnxGeP2 was investigated for x51.0, 0.5, and 0.25 by the local density first-principles full-potential linearized augmented plane wave ~FLAPW! and DMOL 3 methods within both local-density approximation ~LDA ! and generalized gradient approximation ~GGA!. We find that the total energy of the antiferromagnetic ~AFM! state is lower than the corresponding ferromagnetic~FM! state for allx studied. The GGA gives a better description of magnetic properties than LDA mainly due to its better prediction of structure, particularly for high Mn concentrations. The total spin moment of Cd12xMnxGeP2 is ;5.0mB per Mn atom. The FM alignment between Mn and P increases the total energy of the Mn-Mn FM coupling and makes the AFM ordering preferable.