Electronic Structure of the Double Perovskite Ba2Er(Nb,Sb)O6

被引：6

作者：

Gil Rebaza, A. V. ^{[1
]}

Deluque Toro, C. E. ^{[2
]}

Landinez Tellez, D. A. ^{[3
]}

Roa-Rojas, J. ^{[3
]}

机构：

[1] UNLP, Depto Fis, Fac Ciencias Exactas, Inst Fis La Plata IFLP,CONICET, Cc 67, RA-1900 La Plata, Buenos Aires, Argentina

[2] Univ Popular Cesar, Dept Fis, Grp Nuevos Mat, Valledupar, Colombia

[3] Univ Nacl Colombia, Dept Fis, Grp Fis Nuevos Mat, Bogot, Colombia

来源：

21ST LATIN AMERICAN SYMPOSIUM ON SOLID STATE PHYSICS (SLAFES XXI) | 2014年 / 480卷

关键词：

MAGNETIC-PROPERTIES; CRYSTAL-STRUCTURES; LN;

D O I：

10.1088/1742-6596/480/1/012041

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

In this work, we present a detailed study of the structural and the electronic structure of the double perovskite Ba2Er(Nb,Sb)O-6. All calculations were performed with the Full-Potential Linear Augmented Plane Wave method (FP-LAPW) based on the Density Functional Theory (DFT). From the minimization of energy as a function of volume using the Murnaghan's state equation has been obtained the equilibrium lattice parameter and the bulk modulus of these compounds. The study of the electronic structure was based in the analysis of the electronic density of states (DOS), and the density of charge, showing that these compounds have a total magnetic moment of 3.0 mu(B) per formula unit due to Er atoms.

引用

页数：4

共 18 条

[11] The compressibility of media under extreme pressures [J].

Murnaghan, FD .

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 1944, 30 :244-247

[12] ACCURATE AND SIMPLE ANALYTIC REPRESENTATION OF THE ELECTRON-GAS CORRELATION-ENERGY [J].

PERDEW, JP ;

WANG, Y .

PHYSICAL REVIEW B, 1992, 45 (23) :13244-13249

[13]

Perdew JP, 1997, PHYS REV LETT, V78, P1396, DOI 10.1103/PhysRevLett.77.3865

[14] Structural phase transitions and crystal chemistry of the series Ba2LnB′O6 (Ln = lanthanide and B′ = Nb5+ or Sb5+) [J].

Saines, Paul J. ;

Kennedy, Brendan J. ;

Elcombe, Margaret M. .

JOURNAL OF SOLID STATE CHEMISTRY, 2007, 180 (02) :401-409

[15] Crystal structures and magnetic properties of ordered perovskites A2R3+Ir5+O6 (A=Sr, Ba; R=Sc, Y, La, Lu) [J].

Wakeshima, M ;

Harada, D ;

Hinatsu, Y .

JOURNAL OF ALLOYS AND COMPOUNDS, 1999, 287 (1-2) :130-136

[16]

Wakeshima M, 1999, J SOLID STATE CHEM, V147, P618, DOI 10.1006/1999.8425

[17] Crystal structures and magnetic properties of ordered perovskites Ba2LnIrO6 (Ln = lanthanide) [J].

Wakeshima, M ;

Harada, D ;

Hinatsu, Y .

JOURNAL OF MATERIALS CHEMISTRY, 2000, 10 (02) :419-422

[18] Octahedral tilting in perovskites .1. Geometrical considerations [J].

Woodward, PM .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1997, 53 :32-43

← 1 2 →