Local density of states of impurities in Al
Local density of states of impurities in Al
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Al 中杂质态的局域密度
DOI：
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发表时间：
1981
期刊：
影响因子：
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通讯作者：
R. Zeller
中科院分区：
文献类型：
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作者：
J. Deutz;P. Dederichs;R. Zeller
利用KKR-Green函数方法，应用von Barth和Hedin（1972）局部自旋密度近似中的密度泛函理论，自洽地计算了Al中杂质的电子结构。杂质由单个扰动的松饼罐势来描述，该势是自洽确定的。作者给出了 3d 杂质和 sp 杂质（Si、P、S、Cl、Ga、Ge、As）的局部态密度、散射相移和局部电荷的结果。一些 3d 杂质的虚拟束缚态显示出与 Al 的能带结构引起的洛伦兹形式的强烈偏差。杂质 Cr、Mn 和 Fe 具有磁性，其局部矩分别为 2.0、2.5 和 1.75 玻尔磁子。 sp杂质Si、P、Ge和As的电子结构的特征在于向s态密度的较低能量的转变，导致P和As的局域s态，以及p态密度的填充。
Using the KKR-Green function method, the electronic structure of impurities in Al is calculated self-consistently by applying the density functional theory in the local spin-density approximation of von Barth and Hedin (1972). The impurity is described by a single perturbed muffin-tin potential, which is determined self-consistently. The authors give results for the local density of states, scattering phase shifts and local charges for 3d impurities and sp-impurities (Si, P, S, Cl, Ga, Ge, As). The virtual bound states of some 3d impurities show strong deviations from a Lorentzian form arising from the band structure of Al. The impurities Cr, Mn and Fe turn out to be magnetic, with local moments of 2.0, 2.5 and 1.75 Bohr magnetons. The electronic structure of the sp impurities Si, P, Ge and As is characterised by a shift to lower energies of the s density of states, leading to localised s states for P and As, and by a filling up of the p density of states.