Theoretical prediction of intrinsic self-trapping of electrons and holes in monoclinic HfO2

被引：125

作者：

Ramo, D. Munoz

Shluger, A. L.

Gavartin, J. L.

Bersuker, G.

机构：

[1] UCL, Dept Phys & Astron, London WCIE 6BT, England

[2] London Ctr Nanotechnol, London WCIE 6BT, England

[3] Accelrys, Cambridge CB4 0WN, England

[4] SEMATECH, Austin, TX 78741 USA

来源：

PHYSICAL REVIEW LETTERS | 2007年 / 99卷 / 15期

关键词：

D O I：

10.1103/PhysRevLett.99.155504

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We predict, by means of ab initio calculations, stable electron and hole polaron states in perfect monoclinic HfO2. Hole polarons are localized on oxygen atoms in the two oxygen sublattices. An electron polaron is localized on hafnium atoms. Small barriers for polaron hopping suggest relatively high mobility of trapped charges. The one-electron energy levels in the gap, optical transition energies and ESR g-tensor components are calculated.

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页数：4

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