Electronic Structure Calculations of A2Ti2O7 (A = Dy, Ho, and Y)

被引：7
|
作者：
Xiao, H. Y. [1 ]
机构：
[1] Univ Elect Sci & Technol China, Sch Phys Elect, Chengdu 610054, Peoples R China
来源：
ADVANCES IN CONDENSED MATTER PHYSICS | 2013年 / 2013卷
基金：
中国国家自然科学基金;
关键词：
1ST-PRINCIPLES CALCULATION; PYROCHLORE; IMMOBILIZATION; PLUTONIUM; EXCHANGE; SPECTRA;
D O I：
10.1155/2013/675410
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
Ab initio calculations have been performed on titanate pyrochlores A(2)Ti(2)O(7) (A = Dy, Ho, and Y) to investigate their electronic structures. The generalized gradient approximation (GGA) + U formalism has been used to correct the strong onsite Coulomb repulsion between the localized 4f electrons. The effects of effective.. values on the structural and electronic properties of A(2)Ti(2)O(7) (A = Dy, Ho, and Y) have been discussed. It is shown that Dy2Ti2O7 and Ho2Ti2O7 exhibit different electronic structures from Y2Ti2O7. The strong interaction between Dy and Ho 4f electrons and O 2p orbitals may increase the covalency of < Dy-O > and < Ho-O > bonds and decrease their irradiation resistance.
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页数：8
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