Ab initio calculation of the optical and photoelectron spectra of KNbO3 and KTaO3

被引：19

作者：

Krasovskii, EE

Krasovska, OV

Schattke, W

机构：

[1] CHRISTIAN ALBRECHTS UNIV KIEL, INST THEORET PHYS, D-24118 KIEL, GERMANY

[2] UKRAINIAN ACAD SCI, INST PHYS MET, UA-252680 KIEV 142, UKRAINE

来源：

JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA | 1997年 / 83卷 / 2-3期

关键词：

photoemission; dielectric function; perovskite;

D O I：

10.1016/S0368-2048(96)03091-5

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

The energy band structures of KNbO3 and KTaO3 cubic crystals have been calculated using the semi-relativistic Version of the self-consistent extended linear augmented plane wave method (ELAPW). The photoelectron energy distribution curves (EDC) for h omega = 42 eV and optical spectra have been calculated within the local density approximation (LDA). The EDCs are in good agreement with experiment. Deviations of the calculated optical spectra from the measured ones reveal the importance of the quasi-particle effects in the crystals studied. (C) 1997 Elsevier Science B.V.

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收藏

页码：121 / 127

页数：7

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