Electronic band structure and Fermi surface of new low-temperature Ni-based superconductors: 3.3 K (Ni2P2)(Sr4Sc2O6) and 2.7 K (Ni2As2)(Sr4Sc2O6) from first principles期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

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Electronic band structure and Fermi surface of new low-temperature Ni-based superconductors: 3.3 K (Ni₂P₂)(Sr₄Sc₂O₆) and 2.7 K (Ni₂As₂)(Sr₄Sc₂O₆) from first principles

Authors:	IR SheinDV Suetin AL Ivanovskii

Institution:	Institute of Solid State Chemistry, Ural Branch, Russian Academy of Sciences, 91, Pervomaiskaya ul., Ekaterinburg 620990, Russia

Abstract:	Based on first-principle FLAPW-GGA calculations, we have investigated structural and electronic properties of the recently synthesized tetragonal (space group P4/nmm) nickel-based pnictide oxide superconductors: 3.3 K (Ni₂P₂)(Sr₄Sc₂O₆) and 2.7 K (Ni₂As₂)(Sr₄Sc₂O₆). Optimized structural data, electronic bands, total and partial densities of states, and Fermi surface topology have been obtained and discussed in comparison with available experiments and with their Fe-based (Fe₂P₂)(Sr₄Sc₂O₆) and (Fe₂As₂)(Sr₄Sc₂O₆) analogs.

Keywords:	Superconducting (Ni₂P₂)(Sr₄Sc₂O₆) (Ni₂As₂)(Sr₄Sc₂O₆) Structural and electronic properties Fermi surface Ab initio calculations
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