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首页> 外文期刊>Physica Scripta: An International Journal for Experimental and Theoretical Physics >Structural, electronic properties and heat of formation of Mg _2FeH _6 complex hydride: An ab initio study
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Structural, electronic properties and heat of formation of Mg _2FeH _6 complex hydride: An ab initio study

机译：Mg _2FeH _6复合氢化物的结构，电子性质和形成热：从头算研究

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摘要

In this work, the structural, energetic and electronic properties of Mg _2FeH _6 complex hydride have been studied using two different methods based on the density functional theory (DFT): the full potential linearized augmented plane wave plus local orbitals (FP-LAPW+lo) and the pseudo-potentials plane waves (PP-PW) methods. Based on the calculated results, the ground state of Mg _2FeH _6 is found to be paramagnetic (PM), which is in agreement with experimental results, and also, the optimized structural parameters including lattice constants and atomic positions are very close to the experimental and other theoretical works. For a detailed study, electronic structure calculations including those of the energy band, density of states (DOS) and charge density distribution have been performed. It is found that Mg _2FeH _6 hydride is a semiconductor with a direct energy gap at the X-point of about 1.87 and 2.25eV for the FP-LAPW+lo and PW-PP methods, respectively, and the Mg atom acts as a donor to form a cation ion and the negatively charged FeH _6 complex results in a mainly ionic bonding between the Mg and FeH _6 complex. Other physical and energetic properties such as bulk modulus, cohesive energy and formation enthalpy of Mg _2FeH _6 are in good agreement with the theoretically and experimentally determined values.
机译：在这项工作中，基于密度泛函理论（DFT），使用两种不同的方法研究了Mg _2FeH _6复合氢化物的结构，能量和电子性质：全势线性化增强平面波加局部轨道（FP-LAPW + lo ）和伪势平面波（PP-PW）方法。根据计算结果，发现Mg _2FeH _6的基态为顺磁性（PM），与实验结果吻合，并且优化的结构参数（包括晶格常数和原子位置）与实验和实验非常接近。其他理论著作。为了进行详细研究，已经进行了电子结构计算，包括能带，状态密度（DOS）和电荷密度分布的计算。发现对于FP-LAPW + lo和PW-PP方法，Mg _2FeH _6氢化物是一种在X点具有直接能隙的半导体，Mg原子充当施主形成阳离子，带负电的FeH _6络合物在Mg和FeH _6络合物之间产生主要的离子键。 Mg _2FeH _6的其他物理和高能性质，例如体积模量，内聚能和形成焓与理论和实验确定的值高度吻合。

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