The role of intrinsic vacancy defects in the electronic and magnetic properties of Sr3SnO: a first-principles study. Issue 12 (20th January 2017)

• Record Type: Journal Article
• Authors: Batool, Javaria; Alay-e-Abbas, Syed Muhammad; Ali, Adnan; Mahmood, Khalid; Akhtar, Shaheen; Amin, Nasir
• Is Part Of: RSC advances. Volume 7:Issue 12(2017)
• Page Start: 6880
• Page End: 6888
• Publication Date: 2017-01-20
• Subjects: Chemistry -- Periodicals; 540.5
• DOI: 10.1039/c6ra25339c
• Languages: English
• ISSNs: 2046-2069

Abstract

Abstract : The thermodynamic stability diagram and formation energies of intrinsic vacancy defects in Sr3 SnO. Sr and O vacancy containing Sr3 SnO is non-magnetic, while ferromagnetism is achieved in Sn deficient Sr3 SnO. Abstract : In this study, we use first-principles electronic structure calculations to investigate the structural, electronic and magnetic properties of pristine and intrinsic vacancy containing Sr3 SnO inverse perovskite. The thermodynamic stability diagram of Sr3 SnO is computed which provides useful information regarding stable synthesis of this material. The limits of atomic chemical potentials of Sr, Sn and O are obtained to determine the relative stability of the formation of metal-atom and oxygen vacancies in Sr3 SnO. The DFT calculations reveal Sr vacancy to be the most stable form of vacancy defect under O-rich conditions, while O and Sn vacancies are found to have low formation energies under O-poor and Sn-poor conditions, respectively. It is concluded that Sr and O vacancy containing Sr3 SnO is non-magnetic, while Sn vacancy containing Sr3 SnO gives rise to stable ferromagnetism. The electronic properties of pristine and Sn, O, and Sr deficient Sr3 SnO are discussed. The Sn vacancy containing Sr3 SnO, displays stable ferromagnetism which originates from spin-polarization of partially filled Sr dangling bonds with a predominant Sr-4d character. Our results explain the origins of experimentally observed room temperature ferromagnetism in non-stoichiometric Sr3 SnO.