Structure and electronic properties of new rutile-like rhenium (IV) dioxide ReO2

被引：30

作者：

Ivanovskii, AL

Chupakhina, TI

Zubkov, VG

Tyutyunnik, AP

Krasilnikov, VN

Bazuev, GV

Okatov, SV

Lichtenstein, AI

机构：

[1] Russian Acad Sci, Ural Branch, Inst Solid State Chem, Ekaterinburg 620219, Russia

[2] Univ Hamburg, Inst Theoret Phys, D-20355 Hamburg, Germany

来源：

PHYSICS LETTERS A | 2005年 / 348卷 / 1-2期

关键词：

rutile-like ReO2; synthesis; structure; electronic; magnetic properties;

D O I：

10.1016/j.physleta.2005.08.025

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

A new rhenium (IV) dioxide crystallized in the rutile-type. structure was successfully synthesized by a solid-state route and characterized by elemental analyses, X-ray and neutron powder diffraction. The structure obtained is tetragonal (space group P4(2)/mnm) with the lattice constants a = 4.79825(5) and c = 2.80770(4) angstrom. The electronic properties of rutile-like ReO2 were investigated by means of the projected augmented wave (PAW) method within both LIDA and LDA + U approximations. The results revealed that the antiferromagnetic ordering is favorable for this system with the local magnetic moments about 1.0 mu(B) per Re atom. O 2p-Re 5d hybridization is important, and a covalent bonding between 0 and Re atoms occurs. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：66 / 70

页数：5

共 33 条

[1] First-principles calculations of the electronic structure and spectra of strongly correlated systems: The LDA+U method [J].