Electronic and elastic properties of a double perovskite slabrocksalt layer of Eu2SrAl2O7 investigated by LSDA+U

J. Feng; B. Xiao; C. Wan; Z. Qu; R. Zhou; W. Pan

doi:10.1016/j.ssc.2011.06.025

Electronic and elastic properties of a double perovskite slabrocksalt layer of Eu₂SrAl₂O₇ investigated by LSDA+U

J. Feng
, B. Xiao
, C. Wan
, Z. Qu
, R. Zhou
, W. Pan

Research output: Contribution to journal › Article › peer-review

6 Scopus citations

Abstract

The electronic structure and elastic properties of a double perovskite slabrocksalt layer compounds of Eu₂SrAl₂O₇ were calculated by local- (spin-) density approximation [L(S) DA] band theory with Hubbard term of U. We used U=7.0eV and J=0.5eV for the calculations. The band gap of Eu₂SrAl₂O₇ is 4.8 eV. Both of EuO and AlO bonds have strong covalent character and SrO is a perfect ionic bond. The full set elastic constants indicate the elastic modulus of Eu ₂SrAl₂O₇ is 224 and 240 GPa by calculation and experiment, respectively.

Original language	English
Pages (from-to)	1326-1330
Number of pages	5
Journal	Solid State Communications
Volume	151
Issue number	19
DOIs	https://doi.org/10.1016/j.ssc.2011.06.025
State	Published - Oct 2011
Externally published	Yes

Keywords

A. Insulators
C. Crystal structure and symmetry
D. Electronic states
D. Mechanical properties

Access to Document

10.1016/j.ssc.2011.06.025

Cite this

@article{82c3339c473a40f1b59c3e4636daf9a9,

title = "Electronic and elastic properties of a double perovskite slabrocksalt layer of Eu2SrAl2O7 investigated by LSDA+U",

abstract = "The electronic structure and elastic properties of a double perovskite slabrocksalt layer compounds of Eu2SrAl2O7 were calculated by local- (spin-) density approximation [L(S) DA] band theory with Hubbard term of U. We used U=7.0eV and J=0.5eV for the calculations. The band gap of Eu2SrAl2O7 is 4.8 eV. Both of EuO and AlO bonds have strong covalent character and SrO is a perfect ionic bond. The full set elastic constants indicate the elastic modulus of Eu 2SrAl2O7 is 224 and 240 GPa by calculation and experiment, respectively.",

keywords = "A. Insulators, C. Crystal structure and symmetry, D. Electronic states, D. Mechanical properties",

author = "J. Feng and B. Xiao and C. Wan and Z. Qu and R. Zhou and W. Pan",

year = "2011",

month = oct,

doi = "10.1016/j.ssc.2011.06.025",

language = "英语",

volume = "151",

pages = "1326--1330",

journal = "Solid State Communications",

issn = "0038-1098",

publisher = "Elsevier Ltd",

number = "19",

}

TY - JOUR

T1 - Electronic and elastic properties of a double perovskite slabrocksalt layer of Eu2SrAl2O7 investigated by LSDA+U

AU - Feng, J.

AU - Xiao, B.

AU - Wan, C.

AU - Qu, Z.

AU - Zhou, R.

AU - Pan, W.

PY - 2011/10

Y1 - 2011/10

N2 - The electronic structure and elastic properties of a double perovskite slabrocksalt layer compounds of Eu2SrAl2O7 were calculated by local- (spin-) density approximation [L(S) DA] band theory with Hubbard term of U. We used U=7.0eV and J=0.5eV for the calculations. The band gap of Eu2SrAl2O7 is 4.8 eV. Both of EuO and AlO bonds have strong covalent character and SrO is a perfect ionic bond. The full set elastic constants indicate the elastic modulus of Eu 2SrAl2O7 is 224 and 240 GPa by calculation and experiment, respectively.

AB - The electronic structure and elastic properties of a double perovskite slabrocksalt layer compounds of Eu2SrAl2O7 were calculated by local- (spin-) density approximation [L(S) DA] band theory with Hubbard term of U. We used U=7.0eV and J=0.5eV for the calculations. The band gap of Eu2SrAl2O7 is 4.8 eV. Both of EuO and AlO bonds have strong covalent character and SrO is a perfect ionic bond. The full set elastic constants indicate the elastic modulus of Eu 2SrAl2O7 is 224 and 240 GPa by calculation and experiment, respectively.

KW - A. Insulators

KW - C. Crystal structure and symmetry

KW - D. Electronic states

KW - D. Mechanical properties

UR - https://www.scopus.com/pages/publications/80051799878

U2 - 10.1016/j.ssc.2011.06.025

DO - 10.1016/j.ssc.2011.06.025

M3 - 文章

AN - SCOPUS:80051799878

SN - 0038-1098

VL - 151

SP - 1326

EP - 1330

JO - Solid State Communications

JF - Solid State Communications

IS - 19

ER -

Electronic and elastic properties of a double perovskite slabrocksalt layer of Eu₂SrAl₂O₇ investigated by LSDA+U

Abstract

Keywords

Access to Document

Other files and links

Fingerprint

Cite this