Energy gap formation mechanism through the interference phenomena of electrons in face-centered cubic elements and compounds with the emphasis on half-Heusler and Heusler compounds
Energy gap formation mechanism through the interference phenomena of electrons in face-centered cubic elements and compounds with the emphasis on half-Heusler and Heusler compounds
复制标题
通过面心立方元素和化合物中电子的干涉现象形成能隙的机制，重点是半霍斯勒和霍斯勒化合物
DOI：
10.1080/14786435.2018.1428772
复制
发表时间：
2018
影响因子：
1.6
通讯作者：
U.Mizutani and H.Sato
中科院分区：
文献类型：
--
作者：
田村豪人;小林里帆;鎌田雄貴;佐藤智香;垣花眞人;松嶋雄太;U.Mizutani and H.Sato
许多面心立方元素和化合物的每单位晶胞的原子数N等于8、12和16，已知通过在费米能级形成带隙或赝隙而稳定。它们方便地分别用Pearson符号表示为cF 8、cF 12和cF 16。从cF 8家族中，我们研究了三种四价元素C（金刚石），Si和Ge，SZn型AsGa化合物和NaCl型化合物，如BiLu，AsSc等。从cF 12家族中，选择了80多种化合物，特别强调ABC型和半Heusler型三元等原子化合物。在CF 16化合物中，研究了Heusler化合物ABC 2和Zintl化合物。我们发现，无论是否涉及过渡金属（TM）和/或稀土（RE）元素作为组成元素，都可以根据巡游电子与= 8，11和12的倒易晶格平面组的干涉现象来普遍讨论cF 8，cF 12和cF 16化合物的能隙形成机制，其中是指fcc晶格的晶格矢量的临界倒数的平方。发现所有这些带隙/赝隙轴承化合物的每单位电池的巡回电子的数量，e/uc，落在一个通用的线称为“3/2幂律”时，对对数标度绘制。这证明了与文献中报道的具有不同晶体对称性和不同晶胞尺寸的其他赝隙化合物一致的干涉条件的满足的有效性。
Many face-centred cubic elements and compounds with the number of atoms per unit cell N equal to 8, 12 and 16 are known to be stabilised by forming either a band gap or a pseudogap at the Fermi level. They are conveniently expressed as cF8, cF12 and cF16, respectively, in the Pearson symbol. From the cF8 family, we worked on three tetravalent elements C (diamond), Si and Ge, SZn-type AsGa compound and NaCl-type compounds like BiLu, AsSc, etc. From the cF12 family, more than 80 compounds were selected, with a particular emphasis on ABC-and half-Heusler-type ternary equiatomic compounds. Among cF16 compounds, both the Heusler compounds ABC2 and Zintl compounds were studied. We revealed that, regardless of whether or not the transition metal (TM) and/or rare-earth (RE) elements are involved as constituent elements, the energy gap formation mechanism for cF8, cF12 and cF16 compounds can be universally discussed in terms of interference phenomenon of itinerant electrons with set of reciprocal lattice planes with= 8, 11 and 12, where refers to square of the critical reciprocal of lattice vector of an fcc lattice. The number of itinerant electrons per unit cell, e/uc, for all these band gap/pseudogap-bearing compounds is found to fall on a universal line called “3/2-power law” when plotted against on a logarithmic scale. This proves the validity of the fulfilment of the interference condition in conformity with other pseudogap compounds with different crystal symmetries and different sizes of the unit cell reported in literature.