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New ferromagnetic half-metallic perovskites for spintronic applications: BaMO3(M = Mg and Ca)

机译：用于旋转式应用的新铁磁半金属钙培：BAMO3（M = MG和CA）

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摘要

Herein, first principles computer-based simulations were performed to predict the ground-state structure, mechanical stability, and magneto-electronic properties of BaMO3(M = Mg and Ca) perovskites, which have not been experimentally synthesized to date. Structural optimization authenticate the stability in the cubic structure for BaMO(3)perovskites having symmetry of thePm3mspace group. The tolerance factor and cohesive energy further validate the stability of BaMO(3)in the cubic phase. Moreover, mechanical stability was confirmed by the positive elastic constants, satisfying the necessary stability conditions. The band structure and density of states at the optimized lattice constants revealed the ferromagnetic half-metallic character of BaMO(3)materials, with O-p states playing a prominent role. The half-metallic character originates from the partial filling of the O-p states in the spin-down channel. Spatial charge distribution indicated the dominant ionic character of bonding. No change in the magnetic moment of perovskites was observed upon changing the M-site atoms. Various elastic parameters suggested that these perovskites are ductile in nature with highly anisotropic character. The three-dimensional graphical representation of different elastic moduli revealed that the linear compressibility is isotropic, whereas the shear modulus, Young's modulus, and Poisson's ratio of these perovskites are highly anisotropic. The results obtained in this study are in agreement with those reported in the literature for other similar perovskites.
机译：这里，进行基于计算机的模拟的第一原理以预测BAMO3（M = MG和CA）钙锌矿的地面结构，机械稳定性和磁电子性质，其迄今未经实验地合成。结构优化对BAMO（3）PEROVSKITE的立方结构中的稳定性验证了PM3MSPACE组的对称性。耐受因子和粘性能量进一步验证了CAMO（3）在立方相中的稳定性。此外，通过阳性弹性常数确认机械稳定性，满足必要的稳定性条件。优化的晶格常数处的态的带结构和密度揭示了Bamo（3）材料的铁磁性半金属特征，O-P状态发挥着突出的作用。半金属字符源自拆卸通道中O-P状态的部分填充。空间电荷分布表明粘合的主要离子特征。在改变M位原子时观察到钙钛矿的磁矩没有变化。各种弹性参数表明，这些钙酯与高度各向异性特征的性质本质上是延性。不同弹性模态的三维图形表示显示线性可压缩性是各向同性的，而这些胰腺的剪切模量，杨氏模量和泊松比是高度各向异性的。本研究中获得的结果与其他类似钙钛矿的文献中报告的那些结果一致。

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  • 来源
    《RSC Advances》 |2020年第60期|共12页
  • 作者

    Mir Shabir Ahmad; Seh Ab Quyoom; Gupta Dinesh C.;

  • 作者单位

    Jiwaji Univ Sch Studies Phys Condensed Matter Theory Grp Gwalior 474011 Madhya Pradesh India;

    Jiwaji Univ Sch Studies Phys Condensed Matter Theory Grp Gwalior 474011 Madhya Pradesh India;

    Jiwaji Univ Sch Studies Phys Condensed Matter Theory Grp Gwalior 474011 Madhya Pradesh India;

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  • 正文语种 eng
  • 中图分类 化学;
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