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Volumn 82, Issue 1, 2010, Pages

Local dynamics and structure of pure and Ta substituted ( K1-x Nax ) NbO3 from first principles calculations

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EID: 77956540021     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.82.014114     Document Type: Article
Times cited : (13)

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    • Local-orbital extensions to the LAPW basis were Na: s, p; K: s, p; Nb: s, p, d; Ta: s, p, d; O: s, p. The semicore states included in the valence were Na2s, Na2p, K3s, K3p, Nb4s, Nb4p, Ta5s, and Ta5p.
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