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Volumn 78, Issue 1, 2008, Pages

(Ba,K,La) ZrO3 as a possible lead-free ferroelectric: Density functional calculations

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EID: 47349106945     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.78.012103     Document Type: Article
Times cited : (14)

References (30)
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    • The LAPW method is a general potential method. Therefore the results of converged calculations should not depend on sphere radius, but typically strong dependence is found for underconverged calculations or calculations with inappropriately treated semicore states. The radii of the LAPW spheres was 1.60 a.u. for O and 2.05 a.u. for the metal atoms except Zr, for which two different choices were tested: 1.60 and 2.05 a.u. The semicore s and p states of all metal atoms were treated as valence states using local orbitals. Local orbitals were also used to relax linearization for the Zr d and O s and p states.
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.