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• W2078989627 abstract "In previous articles we reported through theoretical studies the piezoelectric effect in BaTiO 3 , SmTiO 3 , and YFeO 3 . In this paper, we used the Douglas-Kroll-Hess (DKH) second-order scalar relativistic method to investigate the piezoelectricity in YTiO 3 . In the calculations we used the [6s4p] and [10s5p4d] Gaussian basis sets for the O ( 3 P) and Ti ( 5 S) atoms, respectively, from the literature in combination with the (30s21p16d)/[15s9p6d] basis set for the Y ( 3 D) atom, obtained by generator coordinate Hartree-Fock (GCHF) method, and they had their quality evaluated using calculations of total energy and orbital energies (HOMO and HOMO-1) of the 2 TiO +1 and 1 YO +1 fragments. The dipole moment, the total energy, and the total atomic charges in YTiO 3 in <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:msub><mml:mtext>C</mml:mtext><mml:mtext>s</mml:mtext></mml:msub></mml:math> space group were calculated. When we analyze those properties we verify that it is reasonable to believe that YTiO 3 does not present piezoelectric properties." @default.
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• W2078989627 date "2011-04-11" @default.
• W2078989627 modified "2023-10-01" @default.
• W2078989627 title "Quantum Mechanical Study of YTiO3 to the Investigation of Piezoelectricity" @default.
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• W2078989627 doi "https://doi.org/10.1155/2011/123492" @default.
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