Valence band study of thermoelectric Zintl-phase SrZn2Sb2 and YbZn2Sb2: X-ray photoelectron spectroscopy and density functional theory

被引：25

作者：

Flage-Larsen, Espen ^{[1
]}

Diplas, Spyros ^{[2
,3
]}

Prytz, Oystein ^{[1
]}

Toberer, Eric S.

May, Andrew F. ^{[4
]}

机构：

[1] Univ Oslo, Dept Phys, NO-0316 Oslo, Norway

[2] SINTEF Mat & Chem, N-0314 Oslo, Norway

[3] Univ Oslo, Dept Chem, Ctr Mat Sci & Nanotechnol SMN, N-0315 Oslo, Norway

[4] CALTECH, Dept Chem Engn, Pasadena, CA 91125 USA

来源：

PHYSICAL REVIEW B | 2010年 / 81卷 / 20期

关键词：

TOTAL-ENERGY CALCULATIONS; APPROXIMATION; SEMICONDUCTOR; EFFICIENCY; XPS; YB;

D O I：

10.1103/PhysRevB.81.205204

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The electronic structure of SrZn2Sb2 and YbZn2Sb2 is investigated using density functional theory and high-resolution x-ray photoemission spectroscopy. Both traditional Perdew-Burke-Ernzerhof and state-of-the-art hybrid Heyd-Scuseria-Ernzerhof functionals have been employed to highlight the importance of proper treatment of exchange-dependent Zn 3d states, Yb 4f states, and band gaps. The role of spin-orbit corrections in light of first-principles transport calculations are discussed and previous claims of Yb3+ valence are investigated with the assistance of photoelectron as well as scanning and transmission electron microscopy.

引用

页数：7

共 34 条

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