Ferromagnetism and antiferromagnetism coexistence in SrRu{sub 1-x}Mn{sub x}O{sub 3}: Density functional calculation

Journal Article · Tue Mar 15 00:00:00 EDT 2011 · Journal of Solid State Chemistry

DOI:https://doi.org/10.1016/j.jssc.2011.01.007· OSTI ID:21494227

Hadipour, H; Fallahi, S ^[1]; Akhavan, M ^[1]

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1. Magnet Research Laboratory (MRL), Department of Physics, Sharif University of Technology, P.O. Box 11365-9161, Tehran (Iran, Islamic Republic of)

We have calculated the electronic structure of SrRu{sub 1-x}Mn{sub x}O{sub 3} using the full potential linearized augmented plane wave method by LSDA and LSDA+U. The antiparallel alignment between the Mn and Ru ions are consistent with the competition between ferromagnetism and antiferromagnetism in the low Mn-doped polycrystalline samples. This is in contrast to the appearance of quantum critical point and FM and AFM transitions in the single crystal measurement. Our results show that the discrepancy between different experimental phase diagrams is related to the conditions of sample preparation and also the difference between the degree of magnetic interactions between the Mn and Ru moments. The DOS and the calculated Mn magnetic moment is similar to the magnetic moment of a purely ionic compound with d{sup 3} configuration. The AFM state has band gap of 1.2 eV at the Fermi energy predicting an insulating behavior. -- Graphical abstract: The antiparallel alignment between the Mn and Ru ions are consistent with the competition between ferromagnetism and antiferromagnetism with the formation of a spin glass phase. We have calculated the electronic structure of SrRu{sub 1-x}Mn{sub x}O{sub 3} using the full potential linearized augmented plane wave method by LSDA and LSDA+U in the range of both low and high Mn-doping for parallel and antiparallel alignments of Ru and Mn moments. In the low Mn-doped polycrystalline samples with tetragonal structure, the AFM hybridization between Mn and the Ru host lattice strongly favors alignment of the Ru moments, and provides an explanation for retaining of high Curie temperature of SrRuO{sub 3} with Mn substitution. Display Omitted Research highlights: {yields} For the low Mn-doping the AFM coupling between Mn and Ru becomes stable. {yields} Results are consistent with the QCP between FM and AFM transitions in single crystals. {yields} In high Mn-doping, electron correlation is important in predicting the insulating behavior.

• OSTI ID: 21494227
• Journal Information: Journal of Solid State Chemistry, Vol. 184, Issue 3; Other Information: DOI: 10.1016/j.jssc.2011.01.007; PII: S0022-4596(11)00008-9; Copyright (c) 2011 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; ISSN 0022-4596
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
ANTIFERROMAGNETISM
ATOMIC FORCE MICROSCOPY
CURIE POINT
DENSITY FUNCTIONAL METHOD
DOPED MATERIALS
ELECTRON CORRELATION
ELECTRONIC STRUCTURE
EV RANGE 01-10
FERROMAGNETIC MATERIALS
FERROMAGNETISM
MAGNETIC MOMENTS
MANGANESE COMPOUNDS
MONOCRYSTALS
OXIDES
PHASE DIAGRAMS
POLYCRYSTALS
RUTHENIUM COMPOUNDS
RUTHENIUM IONS
SPIN GLASS STATE
STRONTIUM COMPOUNDS
ALKALINE EARTH METAL COMPOUNDS
CALCULATION METHODS
CHALCOGENIDES
CHARGED PARTICLES
CORRELATIONS
CRYSTALS
DIAGRAMS
ENERGY RANGE
EV RANGE
INFORMATION
IONS
MAGNETIC MATERIALS
MAGNETISM
MATERIALS
MICROSCOPY
OXYGEN COMPOUNDS
PHYSICAL PROPERTIES
REFRACTORY METAL COMPOUNDS
THERMODYNAMIC PROPERTIES
TRANSITION ELEMENT COMPOUNDS
TRANSITION TEMPERATURE
VARIATIONAL METHODS