Published August 2013 | Version v1
Journal article Metadata-only

Coulomb-enhanced spin-orbit coupling and semiconductor to half-metal transition under pressure in Sr2CrReO6

Creators

  • 1. State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China)

Description

Ordered Sr2CrReO6 has been synthesized recently. It is measured to be ferrimagnetic semiconductor, in contrary to the previous reports of metallic properties. To solve the discrepancy, we have investigated the compound by using the density functional theory. The semiconducting behavior is reproduced by including the electron correlation and spin-orbit coupling simultaneously. The calculated band gap is 0.22 eV, close to the experimental value of 0.21 eV. A large orbital moment of 0.69μB is found for Re, which is caused by the Coulomb-enhanced spin-orbit coupling. By applying pressure, a semiconductor to half-metal transition is observed through 5% volume compression. (copyright 2013 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

Availability note (English)

Available from: http://dx.doi.org/10.1002/pssr.201307207

Additional details

Identifiers

DOI
10.1002/pssr.201307207;

Publishing Information

Journal Title
Physica Status Solidi. Rapid Research Letters (Online)
Journal Volume
7
Journal Issue
8
Journal Page Range
p. 583-586
ISSN
1862-6270
CODEN
PSSRCS

INIS

Country of Publication
Germany
Country of Input or Organization
Germany
INIS RN
44105631
Subject category
S36: MATERIALS SCIENCE;
Resource subtype / Literary indicator
Numerical Data
Descriptors DEI
BAND THEORY; CHROMIUM COMPOUNDS; CHROMIUM OXIDES; COMPRESSIBILITY; DENSITY FUNCTIONAL METHOD; ELECTRON CORRELATION; ELECTRONIC STRUCTURE; ENERGY GAP; ENERGY-LEVEL DENSITY; FERMI LEVEL; L-S COUPLING; MAGNETIC DIPOLE MOMENTS; MAGNETIC SEMICONDUCTORS; PHASE TRANSFORMATIONS; PRESSURE DEPENDENCE; RHENATES; RHENIUM IONS; STRONTIUM COMPOUNDS; STRONTIUM OXIDES; THEORETICAL DATA
Descriptors DEC
ALKALINE EARTH METAL COMPOUNDS; CALCULATION METHODS; CHALCOGENIDES; CHARGED PARTICLES; CHROMIUM COMPOUNDS; CORRELATIONS; COUPLING; DATA; DIPOLE MOMENTS; ENERGY LEVELS; INFORMATION; INTERMEDIATE COUPLING; IONS; MAGNETIC MOMENTS; MATERIALS; MECHANICAL PROPERTIES; NUMERICAL DATA; OXIDES; OXYGEN COMPOUNDS; REFRACTORY METAL COMPOUNDS; RHENIUM COMPOUNDS; SEMICONDUCTOR MATERIALS; STRONTIUM COMPOUNDS; TRANSITION ELEMENT COMPOUNDS; VARIATIONAL METHODS

Optional Information

Notes
With 2 figs., 1 tab., 35 refs.