期刊
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
卷 119, 期 -, 页码 251-257出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.jpcs.2018.04.008
关键词
Semiconducting alloys; Electronic structure; Covalent bonding; Transport properties; Elastic properties
资金
- University Grants Commission, New Delhi
We present electronic, magnetic and transport properties of some 24-valence-electron semiconducting Heusler alloys obtained by first principles and use of Boltzmann theory. The spin-resolved electronic structures show that the materials are semiconductors in both spin channels and that they follow the Z(T) - 24 Slater-Pauling rule in the Pm(3)over-barm phase. In Fe2TiSi, Fe2TiGe and Fe2ZrSi, the shape and size of the band gap is mainly determined by d d hybridization between the d-states of transition metal atoms Ti (Zr) and Fe. Decreasing covalent character in bonding is observed when Y and Z atoms are replaced by the corresponding atoms lower in the group. The transport properties predict the materials to have p-type character, with electrical conductivity and the Seebeck coefficient having a semiconductor-like nature in all three compounds studied. The large Seebeck coefficients at room temperature strongly support the possible application of these materials as thermoelectric materials.
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