Isovalent cation ordering in Bi-based double perovskites: A density functional analysis

The SCAN+U method in the investigation of complex transition metal oxides: a case study on YSr2Cu2FeO7+δ (δ = 0, 1)

“…The recently developed strongly constrained and appropriately normed (SCAN) meta-GGA functional 1 has demonstrated a superior performance in reproducing the fundamental physical properties and phenomena associated with correlated oxides. [2][3][4][5][6][7][8] Furthermore, studies have shown that incorporating the SCAN functional into the DFT+U framework (SCAN+U) can enhance the accuracy in reproducing certain physical properties of transition metal oxides. [9][10][11][12][13] For example, Carter and coworkers demonstrated that the introduction of the Hubbard term improves the reproduction of the ground-state properties of binary 3d TM oxides, being critical for the prediction of the most stable polymorphs of Mn 2 O 3 and Fe 3 O 4 .…”

Metal-to-Insulating Transition in the Perovskite System YSr2Cu2FeO8−δ(0 < δ < 1) Modeled by DFT Methods

“…Since the development of DFT by Holenberg, Kohn, and Sham, , a great deal of improvement on exchange-correlation (XC) functionals has been reported, such as the widely used generalized gradient approximation (GGA) developed in the late 1980s. , The GGA functionals have offered some acceptable results in the modeling of perovskite oxides based on d 0 transition metals (TM). − However, the overestimation of electron delocalization and metallic character is a known failure of DFT methods for systems with localized and strongly interacting d -electrons and f -electrons. − In the 1990s, the DFT + U method introduced an explicit treatment of electron correlation with a Hubbard-like model for a subset of states in the system. , Vast literature demonstrates the suitability of the DFT + U approach to investigate TM oxides with strong Coulomb correlations. More recently, the strongly constrained and appropriately normed (SCAN) meta-GGA functional has shown good performance to model the basic physical properties and phenomena associated to correlated oxides. , For instance, investigations on perovskite-related oxides using meta-GGA functionals (and particularly SCAN) have accurately described the transition from the insulating to the metallic character of La 2 CuO 4 by substitution of La by Sr in the superconducting system; the layered ordering stabilization of the Bi 2 MFeO 6 perovskites (M = Al, Ga, In) induced by the Fe–magnetic interactions; the effect of the hole and electron doping in the electronic structure of Sm 1– x M x NiO 3 (M = Ca, Ce); and have predicted the structural cubic-symmetry breaking, band-gap existence, and magnetic behavior in ABO 3 perovskites with B = 3 d -TM …”

“…More recently, the strongly constrained and appropriately normed (SCAN) meta-GGA functional 15 has shown good performance to model the basic physical properties and phenomena associated to correlated oxides. 16 , 17 For instance, investigations on perovskite-related oxides using meta-GGA functionals (and particularly SCAN) have accurately described the transition from the insulating to the metallic character of La 2 CuO 4 by substitution of La by Sr in the superconducting system; 18 the layered ordering stabilization of the Bi 2 MFeO 6 perovskites (M = Al, Ga, In) induced by the Fe–magnetic interactions; 19 the effect of the hole and electron doping in the electronic structure of Sm 1– x M x NiO 3 (M = Ca, Ce); 20 and have predicted the structural cubic-symmetry breaking, band-gap existence, and magnetic behavior in ABO 3 perovskites with B = 3 d -TM. 21 …”