Rahaman Md Mijanur, Hossain Khandaker Monower, Rubel Mirza Humaun Kabir, Islam A K M Azharul, Kojima Seiji
Department of Materials Science and Engineering, University of Rajshahi, Rajshahi 6205, Bangladesh.
Department of Physics, University of Rajshahi, Rajshahi 6205, Bangladesh.
ACS Omega. 2022 Jun 9;7(24):20914-20926. doi: 10.1021/acsomega.2c01630. eCollection 2022 Jun 21.
The effects of alkaline-earth metals on electronic, optical, thermodynamic, and physical properties of ferromagnetic AVO (A = Ba, Sr, Ca, and Mg) have been investigated by first-principles calculations within the GGA+ formalism based on density functional theory. The optimized structural parameters are in good agreement with the available experimental results that evaluate the reliability of our calculations. The cell and mechanical stability is discussed using the formation energy and Born stability criteria, respectively. The mechanical behaviors of AVO are discussed on the basis of the results of elastic constants, elastic moduli, Peierls stress, and Vickers hardness. The nature of the ductile-brittle transition of AVO compounds was confirmed by the values of Pugh's ratio, Poisson's ratio, and Cauchy pressure. The electronic band structures, as well as density of states, reveal the half-metallic behavior of BaVO and SrVO. However, CaVO and MgVO exhibit spin-gapless and magnetic semiconductor characteristics, respectively. The microscopic origin of the transition from the half-metallic to semiconductor nature of AVO is rationalized using electronic properties. The presence of covalent, ionic, and metallic bonds in AVO compounds is found by the analysis of bonding properties. The single-band nature of half-metallic AVO is seen by observing hole-like Fermi surfaces in this study. Furthermore, the various thermodynamic and optical properties are calculated and analyzed. The refractive index suggests that AVO could be a potential candidate for applications to high-density optical data storage devices.
基于密度泛函理论的GGA+形式主义下的第一性原理计算，研究了碱土金属对铁磁AVO（A = Ba、Sr、Ca和Mg）的电子、光学、热力学和物理性质的影响。优化后的结构参数与评估我们计算可靠性的现有实验结果高度吻合。分别使用形成能和玻恩稳定性标准讨论了晶胞和力学稳定性。基于弹性常数、弹性模量、派尔斯应力和维氏硬度的结果讨论了AVO的力学行为。通过普格比、泊松比和柯西压力的值证实了AVO化合物的韧性-脆性转变性质。电子能带结构以及态密度揭示了BaVO和SrVO的半金属行为。然而，CaVO和MgVO分别表现出自旋无隙和磁性半导体特性。利用电子性质对AVO从半金属性质向半导体性质转变的微观起源进行了合理化解释。通过对键合性质的分析发现了AVO化合物中共价键、离子键和金属键的存在。在本研究中，通过观察类空穴费米面可以看到半金属AVO的单带性质。此外，还计算和分析了各种热力学和光学性质。折射率表明AVO可能是高密度光学数据存储设备应用的潜在候选材料。
