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Title: Ab-initio study of the magnetism, structure and spin dependent electronic states of Ti substituted MO (M = Mg, Ca, Sr)

The magnetism, structure and spin polarized electronic structure of Ti substituted MO (M = Mg, Ca, Sr) are studied using the ab-initio techniques within the framework of the density functional theory. Appropriately constructed supercell along with the full structural optimization of these cells is used for studying the influence of Ti substitution on the magnetism and electronic structure of these compounds. We find from our calculations that the Ti substituted MO compounds energetically favor magnetically ordered state. The Ti concentration is found to be important in deciding the magnetic order and we have observed antiferromagnetic order for the Ti concentration of 0.25. The Ti substituted MO compounds are thus an interesting class of materials that deserve further studies.
Authors:
;  [1]
  1. Materials Science Group, Indira Gandhi Centre for Atomic Research, Kalpakkam - 603102 (India)
Publication Date:
OSTI Identifier:
22490562
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1665; Journal Issue: 1; Conference: 59. DAE solid state physics symposium 2014, Tamilnadu (India), 16-20 Dec 2014; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ANTIFERROMAGNETISM; CALCIUM OXIDES; CONCENTRATION RATIO; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; MAGNESIUM OXIDES; OPTIMIZATION; SPIN ORIENTATION; STRONTIUM OXIDES; TITANIUM; TITANIUM COMPOUNDS