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• W2028094037 startingPage "5637" @default.
• W2028094037 abstract "The phase stability of Ba(B 1/3 ′2+ B 2/3 ′′5+ )O 3 microwave dielectrics with the complex perovskite structure has been investigated using first-principles calculations. Our calculations indicate that many Ba(B 1/3 ′2+ B 2/3 ′′5+ )O 3 (B ′2+ =Co, Mg, Mn, Ni, Zn; B ′′5+ =Nb, Ta) compounds in equilibrium should be fully ordered in the 1:2 B-site structure with space group P3m1 (D 3d 3 ). Our calculations disagree with the experimental result for Ba(Mn 1/3 Nb 2/3 )O 3 , but is consistent with many experimental obsernations for other Ba(B 1/3 ′2+ B 2/3 ′′5+ )O 3 compositions. The correlation between order-disorder phenomena and several characteristics has also been discussed. We find that the greater the stability of the ordered 1:2 structure with respect to the disordered phase, the higher the experimentally measured microwave Q -factor. It is found that neither both ionic radius difference and electronegativity differences between the B ′ and B ′′ ions have any relationship to phase stability. Also, our results show that B-site cation ordering causes cell distortion and more stable phase of ordered structure can enhance cell distortion." @default.
• W2028094037 created "2016-06-24" @default.
• W2028094037 creator A5029032117 @default.
• W2028094037 date "2000-09-01" @default.
• W2028094037 modified "2023-10-16" @default.
• W2028094037 title "First-principles Investigation of the Phase Stability for Ba(B_1/3 ^′2+B_2/3 ^′′5+)O₃ Microwave Dielectrics with the Complex Perovskite Structure" @default.
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• W2028094037 doi "https://doi.org/10.1143/jjap.39.5637" @default.
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