0618081 - FZÚ 2026 RIV NL eng J - Journal Article
Lebeda, Miroslav - Drahokoupil, Jan - Kamba, Stanislav - Svoboda, Š. - Smola, V. - Dabrowski, B. - Vlčák, P.
Lattice parameters and bulk modulus of SrTi_1-xMn_xO₃ perovskites: A comparison of exchange-correlation functionals with experimental validation.
Computational Condensed Matter. Roč. 43, June (2025), č. článku e01030. ISSN 2352-2143. E-ISSN 2352-2143
R&D Projects: GA MŠMT(CZ) EH22_008/0004594
Institutional support: RVO:68378271
Keywords : SrTi_1-xMn_xO₃ perovskites * exchange-correlation functionals * lattice parameters * bulk modulus
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 2.6, year: 2023
Method of publishing: Open access with time embargo
DOI: https://doi.org/10.1016/j.cocom.2025.e01030

This study evaluates the performance of four exchange-correlation functionals (LDA CA-PZ, PBE, PBEsol, and WC) in predicting the lattice parameters and bulk moduli of cubic SrTi1-xMnxO3 perovskites. The predictions were validated using X-ray diffraction and experimental bulk modulus measurements. Results confirm a linear decrease in lattice parameters with increasing Mn content and a slow increase in bulk modulus. Among the tested functionals, PBEsol and WC demonstrated the highest accuracy, making them more reliable than LDA and PBE for modeling the structural properties of these perovskites.
Permanent Link: https://hdl.handle.net/11104/0364938


 
Scientific data in ASEP :
Experimental data for the lattice parameters and bulk modulus of the cubic SrTi1-xMnxO3 perovskites as a function of Mn concentration