Effect of inhomogeneous deformation on the electronic structure of Sn[O.sub.2] and [Sn.sub.x][Sb.sub.1-x][O.sub.2] phases
The electronic structures of various phases in the Sn-Sb-[O.sub.2] system under pressure and under tetragonal, monoclinic, and orthorhombic deformation are studied. Calculations are performed using the first-principles pseudopotential method. It is established that Sn[O.sub.2] undergoes the followin...
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| Veröffentlicht in: | Powder metallurgy and metal ceramics 2012-09, Vol.51 (5-6), p.353 |
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| creator | Ivashchenko, V.I Rud, B.M Gonchar, A.G Ivashchenko, L.A Butenko, O.O |
| description | The electronic structures of various phases in the Sn-Sb-[O.sub.2] system under pressure and under tetragonal, monoclinic, and orthorhombic deformation are studied. Calculations are performed using the first-principles pseudopotential method. It is established that Sn[O.sub.2] undergoes the following phase transitions under pressure: rutile-pyrite (17 GPa) and pyrite-fluorite (138 GPa). It is also found that doping Sn[O.sub.2] with Sb leads to a shift of the Fermi level to the conduction band and to additional resonant states below the valence band. Inhomogeneous deformation of [Sn.sub.x][Sb.sub.1-x][O.sub.2], x = = 1.00; 0.94; 0.88, at S |
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Calculations are performed using the first-principles pseudopotential method. It is established that Sn[O.sub.2] undergoes the following phase transitions under pressure: rutile-pyrite (17 GPa) and pyrite-fluorite (138 GPa). It is also found that doping Sn[O.sub.2] with Sb leads to a shift of the Fermi level to the conduction band and to additional resonant states below the valence band. Inhomogeneous deformation of [Sn.sub.x][Sb.sub.1-x][O.sub.2], x = = 1.00; 0.94; 0.88, at S <0.2 causes a stress up to 6.2 GPa, depending on the strain. An analysis of the density of electron states in the bandgap of the deformed structures shows that the gap broadens under tetragonal deformation and narrows under orthorhombic and monoclinic deformation. The theoretical results obtained should be taken into account in interpreting the piezoresistive properties of Sn-Sb-[O.sub.2]-based thickfilms. 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Calculations are performed using the first-principles pseudopotential method. It is established that Sn[O.sub.2] undergoes the following phase transitions under pressure: rutile-pyrite (17 GPa) and pyrite-fluorite (138 GPa). It is also found that doping Sn[O.sub.2] with Sb leads to a shift of the Fermi level to the conduction band and to additional resonant states below the valence band. Inhomogeneous deformation of [Sn.sub.x][Sb.sub.1-x][O.sub.2], x = = 1.00; 0.94; 0.88, at S <0.2 causes a stress up to 6.2 GPa, depending on the strain. An analysis of the density of electron states in the bandgap of the deformed structures shows that the gap broadens under tetragonal deformation and narrows under orthorhombic and monoclinic deformation. The theoretical results obtained should be taken into account in interpreting the piezoresistive properties of Sn-Sb-[O.sub.2]-based thickfilms. 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Calculations are performed using the first-principles pseudopotential method. It is established that Sn[O.sub.2] undergoes the following phase transitions under pressure: rutile-pyrite (17 GPa) and pyrite-fluorite (138 GPa). It is also found that doping Sn[O.sub.2] with Sb leads to a shift of the Fermi level to the conduction band and to additional resonant states below the valence band. Inhomogeneous deformation of [Sn.sub.x][Sb.sub.1-x][O.sub.2], x = = 1.00; 0.94; 0.88, at S <0.2 causes a stress up to 6.2 GPa, depending on the strain. An analysis of the density of electron states in the bandgap of the deformed structures shows that the gap broadens under tetragonal deformation and narrows under orthorhombic and monoclinic deformation. The theoretical results obtained should be taken into account in interpreting the piezoresistive properties of Sn-Sb-[O.sub.2]-based thickfilms. Keywords: high-pressure phases, molecular dynamics, phase transitions, mechanisms of stabilization of metastable phases.</abstract><pub>Springer</pub></addata></record> |
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| subjects | Analysis Sulfur compounds |
| title | Effect of inhomogeneous deformation on the electronic structure of Sn[O.sub.2] and [Sn.sub.x][Sb.sub.1-x][O.sub.2] phases |
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