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首页> 外文期刊>Physica, B. Condensed Matter >Full-potential calculation of the structural, elastic, electronic and magnetic properties of XFeO_3 (X=Sr and Ba) perovskite
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Full-potential calculation of the structural, elastic, electronic and magnetic properties of XFeO_3 (X=Sr and Ba) perovskite

机译：XFeO_3（X = Sr和Ba）钙钛矿的结构，弹性，电子和磁性的全势计算

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摘要

First-principles study of the structural, elastic, magnetic and electronic properties of the cubic perovskite SrFeO_3 and BaFeO_3 has been performed using the full-potential linear muffin-tin orbital (FP-LMTO) method within the local spin density approximation (LSDA). The calculated equilibrium lattice constant of SrFeO_3 is in good agreement with the available theoretical results. The independent elastic constants C_(ij), bulk modulus B and its pressure derivatives B', Shear modulus G, Young's modulus E and Poisson's ratio ν are obtained for both compounds. From the analysis of the ratio of shear to bulk modulus, it is found that SrFO _3 (BaFeO_3) is ductile (brittle) in nature. Band structures, total and partial densities of states show that the orbitals formed by FeO band have a primary importance in the determination of the electronic properties of the studied compounds. The calculated magnetic properties show that the magnetic moment of Fe is much higher and the contribution of the (Sr, Ba) and O elements to the magnetic moment is negligible.
机译：立方钙钛矿SrFeO_3和BaFeO_3的结构，弹性，磁性和电子性质的第一性原理研究已使用全能线性松饼-锡轨道（FP-LMTO）方法在局部自旋密度近似（LSDA）范围内进行。计算得出的SrFeO_3平衡晶格常数与现有理论结果吻合良好。对于这两种化合物，均获得了独立的弹性常数C_（ij），体积模量B及其压力导数B'，剪切模量G，杨氏模量E和泊松比ν。通过对剪切模量与体积模量之比的分析，发现SrFO _3（BaFeO_3）本质上具有延性（脆性）。能带结构，状态的总密度和部分密度表明，由FeO能带形成的轨道在确定所研究化合物的电子性质中具有最重要的意义。计算出的磁性能表明，Fe的磁矩高得多，而（Sr，Ba）和O元素对磁矩的贡献可忽略不计。

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