Half-Metallic Property Induced by Double Exchange Interaction in the Double Perovskite Bi2BB′O6 (B, B′ = 3d Transitional Metal) via First-Principles Calculations

Abstract

In this paper, we identify three possible candidate series of half-metals (HM) from Bi-based double perovskites Bi2BB′O6 (BB′ = transition metal ions) through calculations utilizing the density functional theory (DFT) and full-structural optimization, in which the generalized gradient approximation (GGA) and the strong correlation effect (GGA + U) are considered. After observing the candidate materials under four types of magnetic states, i.e., ferromagnetic (FM), ferrimagnetic (FiM), antiferromagnetic (AF), and nonmagnetic (NM), we found eight promising candidates for half-metallic materials. Under the GGA scheme, there are three ferromagnetic-half-metal (FM-HM) materials, Bi2CrCoO6, Bi2CrNiO6 and Bi2FeNiO6, and three FiM-HM materials, Bi2FeZnO6, Bi2CrZnO6 and Bi2CoZnO6. With implementation of the Coulomb interaction correction (GGA + U), we find two stable half-metallic materials: Bi2CrNiO6 and Bi2CrZnO6. We determine that the stability of some of these materials are tied to the double exchange interaction, an indirect interaction within the higher powers of localized spin interaction among transition metals via oxygen ions. Found in half-metallic materials, and especially those in the ferromagnetic (FM) state, the double exchange interaction is recognized in the FM-HM materials Bi2CrCoO6 and Bi2FeNiO6.

Half-metallic double perovskite oxides: recent developments and future perspectives

“…Similarly, FiM-HM DP oxides of Bi 2 B′ZnO 6 (where B′ = Fe, Cr, Co) are also predicted from the theoretical calculations based on the GGA and GGA + U methods. 99…”

“…Similarly, FiM-HM DP oxides of Bi 2 B 0 ZnO 6 (where B 0 = Fe, Cr, Co) are also predicted from the theoretical calculations based on the GGA and GGA + U methods. 99 Many advances have been achieved in theoretical investigations; in the parallel experimental direction some HM FiM DP oxides have been prepared in the forms of nanoparticles, thin films and bulks, and their local physical properties are also characterized at the nanoscale. For example, Zhao et al synthesized the FiM DP oxide Pb 2 FeOsO 6 (PFOO) by the solidstate reaction method under 8 GPa and 1673 K. 100 At 2 K, the measured M S value of the PFOO compound was 1.6m B per f.u.…”

Study of half-metallic ferromagnetism and transport characteristics of double perovskites Sr2AIrO6 (A = Y, Lu, Sc) for spintronic applications

“…Lin et al identified three prospective series of half-metals through first-principles calculations, considering generalized gradient approximation (GGA) and strong correlation effects (GGA + U) along with comprehensive structural characteristics. 28 Further exploration and development in the field of spintronics could potentially revolutionize information technology, giving rise to more efficient and versatile spintronic tools. The aim of this study is to gain insights into the features of Sr 2 AIrO 6 (A = Y, Lu, Sc) materials, encompassing their magnetic, elastic, thermodynamic and electronic properties.…”

Microstructures and physical properties of sol–gel derived Ba2FeMnO6 double perovskite

“…16,17 To search for the novel materials with high T C , multiferroicity at RT as well as high spin polarization for spintronics devices, DP oxides like Sr-based Sr 2 B′B″O 6 (B′B″ = FeMo, FeRe, FeMn, FeW, CrMo, CrRe, CrW, and CrOs) [18][19][20][21][22][23][24][25] and Bi-based Bi 2 B′B″O 6 (B′B″ = NiMn, FeMn, CoMn, CoZn, FeCr, FeNi, FeZn, CrCo, CrNi, and CrZn) oxides have been widely investigated. [26][27][28][29][30] However, studies on the Ba-based DP oxides of Ba 2 B′B″O 6 (B′B″ = FeMn, FeMo, FeRe) are very limited. Recently, Ravi and Senthilkumar reported the synthesis of Ba 2 FeMnO 6 (BFMO) DP oxides by chemical combustion route.…”

“…A wide range of physical properties of DP oxides can be achieved by suitable combinations of the B′ and B″ ions 16,17 . To search for the novel materials with high T C , multiferroicity at RT as well as high spin polarization for spintronics devices, DP oxides like Sr‐based Sr 2 B′B″O 6 (B′B″ = FeMo, FeRe, FeMn, FeW, CrMo, CrRe, CrW, and CrOs) 18–25 and Bi‐based Bi 2 B′B″O 6 (B′B″ = NiMn, FeMn, CoMn, CoZn, FeCr, FeNi, FeZn, CrCo, CrNi, and CrZn) oxides have been widely investigated 26–30 . However, studies on the Ba‐based DP oxides of Ba 2 B′B″O 6 (B′B″ = FeMn, FeMo, FeRe) are very limited.…”