Journal
PHILOSOPHICAL MAGAZINE
Volume 96, Issue 29, Pages 3075-3096Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/14786435.2016.1224946
Keywords
Band calculations; bonding; electron theory; electronic structure; transitionmetal compounds
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Funding
- Japan Society for the Promotion of Science [26420668]
- Grants-in-Aid for Scientific Research [26420668] Funding Source: KAKEN
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Among 54 elements in the periodic table, whose electrons per atom ratio e/a has been consistently determined within the framework of the Full-potential Linearised Augmented Plane Wave-Fourier theory, the present authors have claimed the need of properly differentiating two distinct e/a values for Ca in the Group 2 and for Sc and Y in Group 3 in the periodic table, depending on whether they are dissolved in transition metal (TM) (TM from Group 4-10) matrix or in non-TM (Al, Zn, etc.) matrix. It is also emphasised that this unique alloying environment effects are essentially absent in other elements Sr and Ba in Group 2 and La in Group 3. We could also show that the linear interpolation rule stating that e/a of any binary compounds is estimated by taking a composition average of those of constituent elements, holds within the accuracy of +/- 20%, even when elements in Groups 2 and 3 are involved. The Hume-Rothery electron concentration rule for Laves compounds with Pearson symbol cF24 has been successfully elucidated by classifying them into subgroups with respect to square of critical reciprocal lattice vector serving as a key parameter in the interference condition.
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