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), Heft 1
2007Artikel/Aufsatz in Zeitschrift
ChemieFakultät für Chemie
Damit verbunden: 1 Publikation(en)
Titel:
Electronic and magnetic structure of La0.875Sr0.125MnO3 calculated by means of hybrid density-functional theory
Autor*in:
Piskunov, Sergei;Spohr, EckhardUDE
GND
143257005
LSF ID
49123
ORCID
0000-0001-8148-7575ORCID iD
Sonstiges
der Hochschule zugeordnete*r Autor*in
;
Jacob, Timo;Kotomin, Eugene A.;Ellis, Donald E.
Erscheinungsjahr:
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.