Piskunov, Sergei; Spohr, Eckhard; Jacob, Timo; Kotomin, Eugene A.; Ellis, Donald E.:

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, Jg. 76 (2007) ; Nr. 1
ISSN: 1098-0121, 0163-1829, 0556-2805
Zeitschriftenaufsatz / Fach: Chemie
Fakultät für Chemie
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.