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首页> 外文期刊>RSC Advances >Pressure dependent half-metallic ferromagnetism in inverse Heusler alloy Fe2CoAl: a DFT+U calculations
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Pressure dependent half-metallic ferromagnetism in inverse Heusler alloy Fe2CoAl: a DFT+U calculations

机译：压力依赖性半金属铁磁性在反向Heusler合金Fe2coal中：DFT + U计算

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摘要

We report the electronic and magnetic properties along with the Curie temperature ( T _(C) ) of the inverse full Heusler alloy (HA) Fe _(2) CoAl obtained by using the first-principles computational method. Our calculations suggests that Fe _(2) CoAl is a magnetic metal when treated within PBE-GGA under the applied compressive pressures. However, the implementation of electron–electron (U) ( i.e. , GGA+U) with varying compressive pressure ( P ) drastically changes the profile of the electronic structure. The application of GGA+U along with pressure induces ferromagnetic half-metallicity with an integer value of total magnetic moment ～4.0 μ _(B) per unit cell. The integer value is in accordance with the Slater–Pauling's rule. Here, we demonstrate the variation of semiconducting gap in the spin down channel. The band gap increases from 0.0 eV to 0.72 eV when increasing the pressure from 0 to 30 GPa. Beyond 30 GPa, the electronic band gap decreases, and it is completely diminished at 60 GPa, exhibiting metallic behaviour. The analysis of the computed results shows that the treatment of electron–electron interactions within GGA+U and the application of compressive pressure in Fe _(2) CoAl enables d–d orbital hybridization giving rise to a half-metal ferromagnet. The T _(C) calculated from mean field approximation (MFA) decreases up to 30 GPa and then increases linearly up to 60 GPa.
机译：我们通过使用第一原理计算方法获得的逆完全Heusler合金（HA）Fe _（2）煤的居里温度（T _（c））报告电子和磁性。我们的计算表明，当在施加的压缩压力下在PBE-GGA内处理时，Fe _（2）煤是磁性金属。然而，具有不同压缩压力（P）的电子 - 电子（即，GGA + U）的实现大大改变了电子结构的轮廓。 GGA + U沿着压力的应用引起铁磁性半金属性，每单位细胞的总磁矩〜4.0μ_（b）的整数值。整数值符合Slater-Pauling的规则。这里，我们证明了旋转通道中半导体间隙的变化。当增加0至30GPa的压力时，带隙从0.0eV增加到0.72eV。超过30GPa，电子带隙降低，并且在60gPa中完全减少，表现出金属行为。对计算结果的分析表明，GGA + U内的电子 - 电子相互作用及其在Fe _（2）煤中的施加压力的应用使D-D轨道杂交产生了半金属铁磁性。根据平均场近似（MFA）计算的T _（c）降低至30GPa，然后线性增加至60GPa。

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