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首页> 外文期刊>Journal of Experimental and Theoretical Physics >Electron Momentum Density, Band Structure, and Structural Properties of SrS
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Electron Momentum Density, Band Structure, and Structural Properties of SrS

机译：SrS的电子动量密度，能带结构和结构性质

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The electron momentum density, the electronic band structure, and the structural properties of SrS are presented in this paper. The isotropic Compton profile, anisotropies in the directional Compton profiles, the electronic band structure and density of states are calculated using the ab initio periodic linear combination of atomic orbitals method with the CRYSTAL06 code. Structural parameters of SrS—lattice constants and bulk moduli in the B1 and B2 phases—are computed together with the transition pressure. The computed parameters are well in agreement with earlier investigations. To compare the calculated isotropic Compton profile, measurement on polycrystalline SrS is performed using 5Ci-~(241)Am Compton spectrometer. Additionally, charge transfer is studied by means of the Compton profiles computed from the ionic model. The nature of bonding in the isovalent SrS and SrO compounds is compared on the basis of equal-valence-electron-density profiles and the bonding in SrS is found to be more covalent than in SrO.
机译：介绍了SrS的电子动量密度，电子能带结构和结构性质。各向同性康普顿轮廓，方向康普顿轮廓中的各向异性，电子能带结构和态密度是使用原子轨道方法从头开始的周期性线性组合和CRYSTAL06代码来计算的。 SrS的结构参数-B1和B2相的晶格常数和体积模量-与过渡压力一起计算。计算出的参数与早期研究非常吻合。为了比较计算出的各向同性康普顿轮廓，使用5Ci-〜（241）Am康普顿光谱仪对多晶SrS进行了测量。另外，借助于从离子模型计算出的康普顿分布图研究电荷转移。在等价电子密度分布的基础上比较了等价SrS和SrO化合物中键的性质，发现SrS中的键比SrO中的键更共价。

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