Lattice Parameters and Bulk Modulus of SrTi${}_{1-x}$Mn${}_x$O${}_3$ Perovskites: A Comparison of Exchange-Correlation Functionals with Experimental Validation

Miroslav Lebeda, Jan Drahokoupil, Stanislav Kamba +4

We assessed four exchange-correlation functionals (LDA CA-PZ, GGA parametrized by PBE, PBEsol, and WC) in predicting the lattice parameters of SrTi${}_{1-x}$Mn$_{\mathit{x}}…