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First - principles calculations on stability and mechanical properties of various ABO(3) and their alloys

Akgenç, Berna; Kınacı, A.; Taşseven, C.; Çagın, T. (Elsevier Science Sa, 2018)

In this study, we perform first principle calculations based on density functional theory (DFT) to obtain the ground state structural, elastic and dielectric properties of various ABO(3) type ceramics and their {A(x)A'((1-x))}BO3 ...