Comment on "Taming multiple valency with density functionals: A case study of defective ceria"

被引：87

作者：

Kresse, G

Blaha, P

Da Silva, JLF

Ganduglia-Pirovano, MV

机构：

[1] Univ Vienna, Inst Materialphys, A-1090 Vienna, Austria

[2] Vienna Univ Technol, Inst Materialchem, A-1060 Vienna, Austria

[3] Humboldt Univ, Inst Chem, D-10099 Berlin, Germany

来源：

PHYSICAL REVIEW B | 2005年 / 72卷 / 23期

关键词：

D O I：

10.1103/PhysRevB.72.237101

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We show that two all-electron methods, the full-potential linearized augmented wave method and the projector augmented wave method, yield a metallic groundstate for Ce2O3, as opposed to the experimentally observed insulating groundstate. This is in contrast to previous pseudopotential calculations [Phys. Rev. B 71, 041102(R) (2005)], which suffered from an erroneous overestimation of the spin-enhancement factor and a resulting overestimation of the exchange splitting.

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