6533b85cfe1ef96bd12bd1a2
RESEARCH PRODUCT
Electronic and magnetic structure ofLa0.875Sr0.125MnO3calculated by means of hybrid density-functional theory
Eugene A. KotominEugene A. KotominS. PiskunovS. PiskunovTimo JacobDonald E EllisEckhard Spohrsubject
education.field_of_studyMaterials scienceCondensed matter physicsMagnetic structureSpin statesPopulationCondensed Matter PhysicsElectronic Optical and Magnetic MaterialsCondensed Matter::Materials ScienceAb initio quantum chemistry methodsDensity of statesAntiferromagnetismCondensed Matter::Strongly Correlated ElectronsDensity functional theoryGround stateeducationdescription
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2007-07-30 | Physical Review B |