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首页> 外文期刊>Physica Scripta: An International Journal for Experimental and Theoretical Physics >Ab-initio investigations of the structural, electronic, magnetic and mechanical properties of CrX (X = As, Sb, Se, and Te) transition metal pnictides and chalcogenides
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Ab-initio investigations of the structural, electronic, magnetic and mechanical properties of CrX (X = As, Sb, Se, and Te) transition metal pnictides and chalcogenides

机译：AB-Initio对CRX的结构，电子，磁性和力学性能的研究（X = AS，SB，SE和TE）过渡金属癌和硫芥子

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摘要

The structural, electronic, magnetic, and mechanical properties of CrX (X = As, Sb, Se and Te) transition metal pnictides and chalcogenides were investigated using ab initio density functional theory using the local density approximation and generalized gradient approximation. Under ambient conditions, CrAs and CrTe are stable in the orthorhombic MnP (MP)-type antiferromagnetic (AFM) and hexagonal NiAs (NA) (FM) structures, respectively, whereas CrSb and CrSe have NA-type (AFM) structure. The half-metallic behavior was predicted for the zinc blende (ZB) and wurtzite (WZ) structures of CrAs, the zinc blende (ZB)-type of CrSb and CrSe compounds and the zinc blende (ZB) and rock salt (RS) structures of CrTe. However, the remaining structures are found to exhibit a metallic behavior. The highest total magnetic moment of 4 mu(B) was predicted for the RS and ZB (FM) structures of CrTe. The investigated CrX compounds were found to be mechanically stable at ambient pressure. The high value of B/G ratio indicates that CrSb (NA) is a ductile material, whereas CrAs (MP), CrSe and CrTe (NA) are brittle due to the lower B/G value.
机译：使用局部密度近似和广义梯度近似，研究了CRX（X = AS，SB，SE和TE）过渡金属丙酸酯和硫属化物的结构，电子，磁性和机械性能。在环境条件下，CRAS和CRTE分别在正交MNP（MP）型反铁磁性（AFM）和六边形NIAS（NA）（FM）结构中稳定，而CRSB和CRSE具有NA型（AFM）结构。对于CRAS的锌混合（ZB）和紫尾石（WZ）结构预测了半金属行为，CRAS和CRSE化合物的锌混合（ZB）型和锌融合（ZB）和岩盐（RS）结构CRTE。然而，发现剩余的结构表现出金属行为。对于CRTE的RS和ZB（FM）结构预测了4μ（b）的最高总磁矩。发现研究的CRX化合物在环境压力下机械稳定。 B / G比的高值表明CRSB（NA）是延性材料，而CRAS（MP），CRSE和CRTE（NA）由于较低的B / G值而脆。

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