First-principles calculations of lattice dynamics and thermodynamic properties for Yb14MnSb11

被引：16

作者：

Wang, Yi ^{[1
]}

Hu, Yong-Jie ^{[1
]}

Firdosy, Samad A. ^{[2
]}

Star, Kurt E. ^{[2
]}

Fleurial, Jean-Pierre ^{[2
]}

Ravi, Vilupanur A. ^{[2
,3
]}

Chen, Long-Qing ^{[1
]}

Shang, Shun-Li ^{[1
]}

Liu, Zi-Kui ^{[1
]}

机构：

[1] Penn State Univ, Dept Mat Sci & Engn, University Pk, PA 16802 USA

[2] CALTECH, Jet Prop Lab, 4800 Oak Grove Dr, Pasadena, CA 91109 USA

[3] Calif State Polytech Univ Pomona, Dept Chem & Mat Engn, Pomona, CA 91768 USA

来源：

JOURNAL OF APPLIED PHYSICS | 2018年 / 123卷 / 04期

基金：

美国国家科学基金会; 美国国家航空航天局;

关键词：

TEMPERATURE THERMOELECTRIC-MATERIALS; ZINTL COMPOUNDS; HEAT-CAPACITY; SYSTEM; TA; NI; AL; EFFICIENCY; CRYSTAL; PHONON;

D O I：

10.1063/1.5013601

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

Systematic first-principles calculations were performed to study the lattice dynamics of Yb14MnSb11 and hence to obtain a wide range of its thermodynamic properties at high temperatures. The calculated results were analyzed in terms of the lattice contribution and the electronic contribution, together with a comparison with a collection of experimental thermochemical data. At 0K, the electronic density of states showed the typical feature of a p-type semiconductor-a small amount of unoccupied electronic states exclusively made of the major spin by a range of similar to 0.6 eV above the Fermi energy. It showed that the Mn atom had a ferromagnetic spin moment of similar to 4 mu(B). As a semiconductor, it was found that the electronic contribution to the heat capacity was substantial, with an electronic heat capacity coefficient of similar to 0.0006 J/mole-atom/K-2. Published by AIP Publishing.

引用

页数：10

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