First-principles calculations of the YBa2Cu3O7/PrBa2Cu3O7 interface

被引：6
|
作者：
Gomez, J. A. [1 ]
Larkin, I. [1 ]
Schwingenschlogl, U. [1 ]
机构：
[1] Univ Brasilia, ICCMP, BR-70904910 Brasilia, DF, Brazil
来源：
MATHEMATICS AND COMPUTERS IN SIMULATION | 2010年 / 80卷 / 07期
关键词：
LSDA plus U; YBCO; PBCO; Superconductor; SPIN-DENSITY APPROXIMATION; SITE COULOMB INTERACTION; HIGH-TC SUPERCONDUCTORS; ELECTRONIC-STRUCTURE; THIN-FILM; PRBA2CU3O7; SUPERLATTICES; SUPPRESSION; RBA2CU3O7; YBA2CU3O7;
D O I：
10.1016/j.matcom.2009.05.012
中图分类号：
TP39 [计算机的应用];
学科分类号：
081203 ; 0835 ;
摘要：
We discuss results of spin-polarized electronic structure calculations for a 1 x 1 YBa2Cu3O7/PrBa2Cu3O7 supercell, obtained by the full-potential linear augmented plane wave (FLAPW) method as implemented in the WIEN2k package The calculations are based on the generalized gradient approximation for the exchange correlation functional The on-site Coulomb interaction of the correlated Cu 3d and Pr 4f electrons is considered by using the LSDA+U approach. The electronic states of the YBa2Cu3O7/PrBa2Cu3O7 interface are compared with the respective states in the PrBa2Cu3O7 and YBa2Cu3O7 bulk compounds. where we focus on the magnetic Pr atoms and the Cu atoms in the CuO2 planes (C) 2009 IMACS Published by Elsevier B V All rights reserved.
引用
收藏
页码：1499 / 1508
页数：10
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