The electronic and magnetic properties of Sr2MnNbO6, Sr2FeMoO6 and Sr2NiRuO6 double perovskites: An LSDA+U+SOC study

Electronic, elastic and optical properties of zircon GdVO4 investigated from experiments and LSDA+U

“…Due to the strong on-site Coulomb repulsion between the highly localized 4f-electrons for Gd, the conventional LDA and GGA methods fail to describe the electronic localization effects and cannot yield correct ground state properties. The local spin-density approximation (LSDA) with additional Hubbard correlation terms (LSDA + U) [14][15][16][17][18][19] can properly describe well on-site electron-electron repulsion associated with the 4f narrow bands. In LSDA + U approach [14][15][16][17][18][19], the LSDA interaction is subtracted and replaced by Hartree-Fock form for the electron-electron interaction in the spherically symmetric atom.…”

“…Moreover, previous Density Function Theory (DFT) calculations with local density approximation (LDA) and generalized gradient approximation (GGA) failed to describe the strong correlation in the 4f shell of Gd. DFT with additional Hubbard correlation terms (DFT + U) can properly solve this problem [14][15][16][17][18][19]. In this paper, we present the calculation of the physical properties of zircon-type GdVO 4 with LSDA + U compared with experiments.…”

An investigation of the Fe and Mo oxidation states in Sr2Fe2−xMoxO6 (0.25⩽x⩽1.0) double perovskites by X-ray absorption spectroscopy

“…Double perovskite compounds, having the general formula A 2 BB 0 O 6 (A = Alkaline-earth, B/B 0 = transition metal), are well known to exhibit a variety of interesting and technologically relevant properties [1][2][3][4]. The basic double perovskite structure is an extension of the cubic perovskite structure (ABO 3 ) in which corner-sharing BO 6 and B 0 O 6 octahedra alternate, resulting in longrange ordering (Fm3m; Fig.…”

First-principles study on half-metallic properties of the Sr 2 GdReO 6 double perovskite

“…Recently, half-metallic ferromagnetism has been found in CrO 2 [10], NiMnSb [11], Fe 3 O 4 [12], La 0.67 Sr 0.33 MnO 3 [13], Co 2 MnSi [14], Pb 2 FeMoO 6 [15], Sr 2 FeWO 6 [16], Sr 2 CoMoO 6 [17], Sr 2 CrWO 6 [18], Sr 2 FeReO 6 [19,20], Sr 2 MnMoO 6 [20], Sr 2 CuOsO 6 [21], Sr 2 VOsO 6 [22], Sr 2 NiRuO 6 [23], Sr 2 FeTiO 6 [24], Sr 2 CrMoO 6 [25], RbX (X ¼Sb, Te) [26], Al 1 À x Mn x P [27], and nearly 100% high spin-polarization has been observed experimentally in the cases of CrO 2 and La 0.67 Sr 0.33 MnO 3 materials [28]. Sr 2 GdReO 6 is cubic at room temperature with space group Fm m 3 [29].…”