Vacancy-induced magnetism inSnO2: A density functional study

2008/10/15 by Gul Rahman, Víctor M. García‐Suárez, Víctor M. García-Suárez +1 · 1 citation
Chemistry · Engineering · Materials Science · Physics and Astronomy · #Chemistry #Condensed matter physics #Crystallography #Electronic and Structural Properties of Oxides #Gas Sensing Nanomaterials and Sensors #Magnetic moment #Magnetism #Materials science #Physics #Pseudopotential #Vacancy defect #ZnO doping and properties #cond-mat.mtrl-sci

paper · pdf · doi:10.1103/physrevb.78.184404

published as Physical Review B 78, 184404 (2008) · 5 pages, 5 figures

arxiv created 2008/10/15 · openalex publication_date 2008/11/07 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/06/11

Abstract

We study the magnetic and electronic properties of defects in SnO₂ using pseudopotential and all electron methods. Our calculations show that bulk SnO₂ is nonmagnetic, but it shows magnetism with a magnetic moment around 4.00\ensuremathμ_B due to Sn vacancy (V_Sn). The magnetic moment comes mainly from O atoms surrounding V_Sn and Sn atoms, which couple antiferromagnetically with the O atoms in the presence of V_Sn. The coupling between different Sn vacancies is also studied and we found that these defects not only couple ferromagnetically but also antiferromagnetically and ferrimagnetically. Our calculations demonstrate that the experimentally observed giant magnetic moment of transition--metal-doped SnO₂ can be attributed to V_Sn.

Citations

• Ferromagnetism above room temperature in bulk and transparent thin films of Mn-doped ZnO
• Generalized Gradient Approximation Made Simple
• Ferromagnetism in Fe-doped SnO2 thin films
• Efficient index handling of multidimensional periodic boundary conditions

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