Electronic and magnetic structure of La0.875Sr0.125MnO3 calculated by means of hybrid density-functional theory

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

Phys. Rev. B 76, 012410 – Published 30 July 2007

Abstract

We present the results of ab initio calculations on magnetic and electronic structures of ${\mathrm{La}}_{1-x}{\mathrm{Sr}}_x\mathrm{Mn}{O}_3$ 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 ${\mathrm{La}}_{0.875}{\mathrm{Sr}}_{0.125}\mathrm{Mn}{O}_3$ in both the low-temperature orthorhombic and the high-temperature pseudocubic phases. This is in contrast to its parent compound $\mathrm{La}\mathrm{Mn}{O}_3$, 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.

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• Received 3 July 2007

https://sci-hub.tw/https://journals.aps.org/prb/abstract/10.1103/PhysRevB.76.012410