Please use this identifier to cite or link to this item:
|Title:||Electronic and Magnetic Structure of La0.875Sr0.125MnO3 Calculated by Means of Hybrid Density-Functional Theory|
|Authors:||PISKUNOV S.; SPOHR E.; JACOB T.; KOTOMIN Eugene; ELLIS D.e.|
|Citation:||PHYSICAL REVIEW B vol. 76 p. 012410-1 012410-4|
|Publisher:||AMERICAN PHYSICAL SOC|
|Type:||Articles in Journals|
|Abstract:||We present the results of ab initio calculations on magnetic and electronic structures of La1−xSrxMnO3 at low doping, x=1/8. Using the B3LYP hybrid exchange-correlation functional within the framework of densityfunctional theory, we predict a ferromagnetic ground state for La0.875Sr0.125MnO3 in both the low-temperature orthorhombic and the high-temperature pseudocubic phases. This is in contrast to its parent compound LaMnO3, for which we find in agreement with experiment the layered antiferromagnetic state to be the most stable one. The calculated density of states and bond population analysis suggest a tendency of formation of half-metallic spin states in the band gap of both structures.|
|JRC Institute:||Institute for Transuranium Elements|
Files in This Item:
There are no files associated with this item.
Items in repository are protected by copyright, with all rights reserved, unless otherwise indicated.