Tuning optical properties of complex oxides: examples of 12CaO•7Al2O3 mayenite and LaCrO3 perovskite

被引：1

作者：

Sushko, Peter V. ^{[1
]}

机构：

[1] UCL, Dept Phys & Astron, London WC1E 6BT, England

来源：

OXIDE-BASED MATERIALS AND DEVICES III | 2012年 / 8263卷

基金：

英国工程与自然科学研究理事会;

关键词：

Complex oxides; optical absorption; ab initio; defects; mayenite; C12A7; perovskite; LUMINESCENCE PROPERTIES; ELECTRONIC-STRUCTURE; ABSORPTION; TRANSITION; GAPS;

D O I：

10.1117/12.912844

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Optical absorption bands in two complex oxides are characterised using ab initio simulations and an embedded cluster method. In sub-nanoporous 12CaO center dot 7Al(2)O(3) the width of the optical gap can be controlled by modifying the chemical identities and relative concentration of extra-framework species. In antiferromagnetic LaCrO3, Cr 3d states split into four narrow one-electron bands and give rise to several types of the optical transitions. Their excitation energies respond differently to lattice strain, thus, providing a possibility for tuning the excitation energies in supported LaCrO3 films by selecting appropriate substrates.

引用

页数：11

共 41 条

[1] Embedding and Atomic Orbitals Hybridization [J].