BAND-STRUCTURE PICTURE FOR MNO REEXPLORED - A MODEL GW CALCULATION

被引：61

作者：

MASSIDDA, S

CONTINENZA, A

POSTERNAK, M

BALDERESCHI, A

机构：

[1] UNIV AQUILA,DIPARTIMENTO FIS,I-67010 COPPITO,ITALY

[2] PHB ECUBLENS,INST ROMAND RECH NUMER PHYS MAT,CH-1015 LAUSANNE,SWITZERLAND

来源：

PHYSICAL REVIEW LETTERS | 1995年 / 74卷 / 12期

关键词：

D O I：

10.1103/PhysRevLett.74.2323

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We calculate ab initio the quasiparticle energies of MnO with a self-energy model derived from the GW approximation. We obtain good values of the energy gap (4.2 eV), magnetic moment (4.5 B), and on-site interaction U (8 eV) and reproduce both energy and intensity of all one-particle features of the photoemission spectra. The highest occupied states are O 2pMn 3d (eg) antibonding combinations. The lowest empty state is delocalized with strong (30%) Mn 4s character. © 1995 The American Physical Society.

引用

页码：2323 / 2326

页数：4

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