Electronic and magnetic structure of La0.875Sr0.125MnO3 calculated by means of hybrid density-functional theory
In: Physical Review B : Condensed matter and materials physics, Vol. 76 (2007), No. 1
Title:
Electronic and magnetic structure of La0.875Sr0.125MnO3 calculated by means of hybrid density-functional theory
Author:
Piskunov, Sergei;Spohr, EckhardUDE
- GND
- 143257005
- LSF ID
- 49123
- ORCID
- 0000-0001-8148-7575
- Other
- connected with university
Year of publication:
2007
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 density-functional 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.