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Ferromagnetism and antiferromagnetism coexistence in SrRu 1-xMnxO3: Density functional calculation

Hadipour, H ; Sharif University of Technology

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  1. Type of Document: Article
  2. DOI: 10.1016/j.jssc.2011.01.007
  3. Abstract:
  4. We have calculated the electronic structure of SrRu1-xMn xO3 using the full potential linearized augmented plane wave method by LSDA and LSDAU. 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 d3 configuration. The AFM state has band gap of 1.2 eV at the Fermi energy predicting an insulating behavior
  5. Keywords:
  6. AFM ; Antiparallel alignment ; Band gaps ; Density-functional calculations ; Double exchange ; Fermi energy ; Full potential linearized augmented plane wave method ; Ionic compounds ; Magnetic interactions ; Mn-doped ; Polycrystalline samples ; Quantum critical points ; Ruthenates ; Sample preparation ; Antiferromagnetic materials ; Antiferromagnetism ; Density functional theory ; Electronic structure ; Ferromagnetic materials ; Magnetic moments ; Manganese ; Phase diagrams ; Single crystals ; Ferromagnetism
  7. Source: Journal of Solid State Chemistry ; Volume 184, Issue 3 , March , 2011 , Pages 536-545 ; 00224596 (ISSN)
  8. URL: http://www.sciencedirect.com/science/article/pii/S0022459611000089