6533b7d2fe1ef96bd125e303

RESEARCH PRODUCT

Ab initio simulation of (Ba,Sr)TiO3 and (Ba,Ca)TiO3 perovskite solid solutions

Leonid L. RusevichEugene A. KotominEugene A. KotominG. Zvejnieks

subject

Materials scienceAb initio02 engineering and technologyGeneral Chemistry010402 general chemistry021001 nanoscience & nanotechnologyCondensed Matter Physics01 natural sciencesMolecular physicsFerroelectricity0104 chemical sciencesHybrid functionalTetragonal crystal systemLinear combination of atomic orbitalsSupercell (crystal)General Materials Science0210 nano-technologyPerovskite (structure)Solid solution

description

Abstract The results of ab initio (first-principles) computations of structural, elastic and piezoelectric properties of Ba(1−x)SrxTiO3 (BSTO) and Ba(1−x)CaxTiO3 (BCTO) perovskite solid solutions are presented, discussed and compared. Calculations are performed with the CRYSTAL14 computer code within the linear combination of atomic orbitals (LCAO) approximation, using advanced hybrid functionals of the density-functional-theory (DFT). Supercell model allows us to simulate solid solutions with different chemical compositions (x = 0, 0.125 and 0.25) within ferroelectric tetragonal phases (x

yearjournalcountryeditionlanguage
2019-09-01Solid State Ionics
10.1016/j.ssi.2019.04.013http://dx.doi.org/10.1016/j.ssi.2019.04.013