Calculation of electronic density of states for amorphous ZrCu and ZrNi alloys
Calculation of electronic density of states for amorphous ZrCu and ZrNi alloys
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非晶 ZrCu 和 ZrNi 合金电子态密度的计算
DOI：
10.1088/0305-4608/15/2/007
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发表时间：
1985
期刊：
影响因子：
--
通讯作者：
S. Frota
中科院分区：
文献类型：
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作者：
S. Frota
作者最近发展了一个简单的计划，递归方法的基础上，允许的d带的相对位置的非晶过渡金属合金，如果平均电荷转移是已知的。为了找到跳跃积分，作者使用列表值的重叠参数（dd西格玛，dd π，和dd δ）从一个适合的纯金属的频带。该方案允许建立一个参数化的哈密顿量来表示过渡金属合金，避免了需要详细拟合LCAO带到相应晶体化合物的带。在该过程中，重叠参数表中的纯金属和电荷转移是已知的或忽略。因此，所获得的合金的态密度的结果是明确的和参数的自由。本文作者用上述方法计算了两种不同成分的非晶态ZrCu（α-ZrCu）和α-ZrNi合金的电子结构。并将计算结果与其它方法及实验结果进行了比较。这些合金的计算结果与现有的UPS和XPS结果吻合得很好。在费米能级，N（EF），α-ZrCu的态密度得到的值也是兼容的从实验数据推断的熔体旋转样品。
The author has recently developed a simple scheme based on the recursion method which allows the relative position of the d bands in an amorphous transition-metal alloy to be determined if the average charge transfer is known. To find the hopping integrals the author uses tabulated values of the overlap parameters (dd sigma , dd pi , and dd delta ) obtained from a fit to the bands of the pure metals. This scheme allows a parameterized Hamiltonian to be built to represent the transition-metal alloys, avoiding the need for a detailed fitting of LCAO bands to the bands of a corresponding crystalline compound. In the procedure the overlap parameters are tabulated for the pure metal and charge transfer is either known or neglected. Therefore the results obtained for the density of states of the alloy are well defined and parameter free. Here the author uses the above procedure to obtain the electronic structure of amorphous ZrCu ( alpha -ZrCu) and alpha -ZrNi alloys for two different compositions. The results are compared with those obtained by other methods and with experiment. The calculations are in good agreement with existing UPS and XPS results for these alloys. The values obtained for the density of states at the Fermi level, N(EF), for alpha -ZrCu are also compatible with those inferred from experimental data for melt-spun samples.