Premium
Density functionals and half‐metallicity in La 2/3 Sr 1/3 MnO 3
Author(s) -
Ferrari V.,
Pruneda J. M.,
Artacho Emilio
Publication year - 2006
Publication title -
physica status solidi (a)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.532
H-Index - 104
eISSN - 1862-6319
pISSN - 1862-6300
DOI - 10.1002/pssa.200566183
Subject(s) - jellium , local density approximation , condensed matter physics , metallicity , doping , relaxation (psychology) , density functional theory , fermi surface , physics , electronic structure , fermi level , density of states , volume (thermodynamics) , ideal (ethics) , materials science , atomic physics , quantum mechanics , galaxy , psychology , social psychology , philosophy , superconductivity , epistemology , electron
The electronic structure and equilibrium geometry of La 2/3 Sr 1/3 MnO 3 are studied theoretically by means of density functional calculations. The doping is treated by introducing holes and a compensating jellium background. The results for the local density approximation (LDA) agree with previous LDA calculations, with an equilibrium volume 5.3% too small and with both majority and minority spin states present at the Fermi level for the relaxed system. The generalised gradient approximation (GGA) offers a qualitatively improved description of the system, with a more realistic volume, and a half‐metallic behaviour for the relaxed structure, which enables studies needing theoretical relaxation. The ideal MnO 2 ‐terminated (001) surface is then described with explicit doping. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)