Electrons per Atom Ratio Determination and Hume-Rothery Electron Concentration Rule for P-Based Polar Compounds Studied by FLAPW-Fourier Calculations
Electrons per Atom Ratio Determination and Hume-Rothery Electron Concentration Rule for P-Based Polar Compounds Studied by FLAPW-Fourier Calculations
复制标题
通过 FLAPW-Fourier 计算研究 P 基极性化合物的电子每原子比测定和休谟-罗瑟里电子浓度规则
DOI：
10.1021/ic502286q
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发表时间：
2014
影响因子：
4.6
通讯作者：
E. S. Zijlstra
中科院分区：
文献类型：
--
作者：
U. Mizutani;H. Sato;M. Inukai;Y. Nishino;E. S. Zijlstra
The extent to which reliable electrons per atom ratio, e/a, are determined and the validity of the Hume-Rothery stabilization mechanism are ensured upon increasing ionicity are studied by applying first-principles full potential linearized augmented plane wave (FLAPW)–Fourier band calculations to as many as 59 binary compounds formed by adding elements from periods 2–6 to phosphorus in group 15 of the Periodic Table. Van Arkel-Ketelaar triangle maps were constructed both by using the Allen electronegativity data and by using an energy difference between the center-of-gravity energies of FLAPW-derived s and p partial densities of states (DOSs) for the equiatomic compounds studied. The determination of e/a and the test of the interference condition, both of which play a key role in the Hume-Rothery stabilization mechanism, were reliably made for all intermetallic compounds, as long as the ionicity is less than 50%. In the A–P (A = Li, Na, K, Rb, and Cs) compounds with ionicity exceeding 50%, however, e/a determination becomes unstable, as reflected in its P concentration dependence. New Hume-Rothery electron concentration rules were theoretically found in two families of polar compounds: skutterudite compounds TMP3, TMAs3, and TMSb3(TM = Co, Ni, Rh, and Ir; cI32) with e/a = 4.34 and TM3P (TM = Cr, Mn, Fe, and Ni; tI32) with e/a = 2.20.
