Elastic properties and electrostructural correlations in ternary scandium-based cubic inverse perovskites : A first-principles study

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Mattesini, Maurizio; Magnuson, Martin; Tasnádi, Ferenc; Höglund, Carina; Abrikosov, Igor A.; Hultman, Lars;
  • Publisher: Uppsala universitet, Mjukröntgenfysik
  • Related identifiers: doi: 10.1103/PhysRevB.79.125122
  • Subject: shear modulus | elastic constants | elasticity | gallium alloys | indium alloys | band structure | Naturvetenskap | electronic density of states | Young's modulus | APW calculations | bonds (chemical) | scandium alloys | Den kondenserade materiens fysik | ab initio calculations | Fermi surface | Condensed Matter Physics | mechanical stability | crystal structure | Natural Sciences | aluminium alloys

Wehave performed ab initio calculations for the cubic inverse-perovskite Sc3EN(E=Al,Ga,In) systems to study their electronic band-structures and elastic properties.In this study, we used the accurate augmented plane waveplus local orbital method to find the equilibrium ... View more
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