Ultrahigh Power Factor in Thermoelectric System Nb 0.95 M 0.05 FeSb (M = Hf, Zr, and Ti)
نویسندگان
چکیده
منابع مشابه
Structures and electronic properties of M2C2 @ C78 (M = Ti, Zr, Hf): a density functional theory study.
A systematic DFT investigation has been conducted to explore the structures and electronic properties of the metal-carbide endofullerenes M2C2 @ C78 (M = Ti, Zr, Hf) at the PBE/DNP level of theory. The theoretical calculations predicted the following: (i) this series of endofullerenes have the valence states [M4+]2C2(2-) @ C78(6-) (ii) the structure of the [M2C2](6+) cluster encapsulated in the...
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The group 5 mixed-metal telluride, Hf(0.78)Ti(0.22)Te(5) (hafnium titanium penta-telluride), is isostructural with the binary phases HfTe(5) and ZrTe(5) and forms a layered structure extending parallel to (010). The layers are made up from chains of bicapped metal-centered trigonal prisms and zigzag Te chains. The metal site (site symmetry m2m) is occupied by statistically disordered Hf [78.1 (...
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Transition metal diborides in hexagonal AlB2 type structure typically form stable MB2 phases for group IV elements (M = Ti, Zr, Hf). For group V (M = V, Nb, Ta) and group VI (M = Cr, Mo, W) the stability is reduced and an alternative hexagonal rhombohedral MB2 structure becomes more stable. In this work we investigate the effect of vacancies on the B-site in hexagonal MB2 and its influenc...
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The structural stability and electronic properties of the ternary intermetallic compounds NiSnM (M = Ti, Zr, Hf) and the closely related Heusler compounds Ni2SnM are discussed using the results of ab initio pseudopotential total energy and band-structure calculations performed with a plane wave basis set using the conjugate gradients algorithm. The results characterize the lowest energy phase o...
متن کاملToward an understanding of the hydrogenation reaction of MO2 gas-phase clusters (M = Ti, Zr, and Hf).
A theoretical investigation using density functional theory (DFT) has been carried out in order to understand the molecular mechanism of dihydrogen activation by means of transition metal dioxides MO2 (M = Ti, Zr, and Hf) according to the following reaction: MO2 + H2 → MO + H2O. B3LYP/6-311++G(2df,2pd)/SDD methodology was employed considering two possible reaction pathways. As the first step hy...
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ژورنال
عنوان ژورنال: Advanced Science
سال: 2018
ISSN: 2198-3844,2198-3844
DOI: 10.1002/advs.201800278