Finite-temperature investigation of homovalent and heterovalent substituted BaTiO.sub.3./sub. from first principles

0566429 - FZÚ 2023 RIV US eng J - Článek v odborném periodiku
Mayer, F. - Popov, M.N. - Ondrejkovič, Petr - Hlinka, Jiří - Spitaler, J. - Deluca, M.
Finite-temperature investigation of homovalent and heterovalent substituted BaTiO₃ from first principles.
Physical Review B. Roč. 106, č. 22 (2022), č. článku 224109. ISSN 2469-9950. E-ISSN 2469-9969
Grant CEP: GA ČR(CZ) GF20-20326L
Institucionální podpora: RVO:68378271
Klíčová slova: relaxor ferroelectrics * dielectric properties * defects * molecular dynamics * density functional theory
Obor OECD: Condensed matter physics (including formerly solid state physics, supercond.)
Impakt faktor: 3.7, rok: 2022
Způsob publikování: Omezený přístup
https://doi.org/10.1103/PhysRevB.106.224109

his work uses large-scale molecular dynamics simulations based on an effective Hamiltonian approach to calculate the macroscopic properties of barium titanate (BT) solid solutions from first principles, thereby offering a framework for the prediction of properties prior to materials synthesis. To this end, we elaborate on the theoretical description of substitution in effective Hamiltonians as well as their parametrization by density functional theory calculations for two model systems: homovalent substituted BaZrxTi1−xO3 (BZT) and heterovalent substituted BaNbxTi1−xO3 (BNT). The effective Hamiltonian for BZT obtained in this work is first used for benchmarking against other models and experimental data on the phase diagrams and dielectric properties. Subsequently, the effective Hamiltonian is further extended and used to parametrize BNT and compare the model's predictions to the available experimental data.
Trvalý link: https://hdl.handle.net/11104/0337752