The ab initio generalized gradient approximation (GGA)+U study of multiferroic (La Bi )<sub>2</sub>FeCrO<sub>6</sub> in pnma structure and ferri-magnetic order, including Hubbard corrections ( ...The ab initio generalized gradient approximation (GGA)+U study of multiferroic (La Bi )<sub>2</sub>FeCrO<sub>6</sub> in pnma structure and ferri-magnetic order, including Hubbard corrections ( eV) for transition metal/rare earth d-electrons with 20 atoms cell, shows optimum local magnetic moments of (Cr , Fe equal to (−2.56, 4.14) μB and an ideal spin-down band gap of 1.54 eV. Tuned-band gap La-substituted double oxide perovskites BFCO should exhibit enhanced visible-light absorption and carrier mobility, thus could be convenient light absorbers and then efficient alternatives to wide-gap chalcopyrite absorber-based solar cells failing to achieve highest power conversion efficiencies, and even compete with their metal-organic halide perovskites counterparts.展开更多
文摘The ab initio generalized gradient approximation (GGA)+U study of multiferroic (La Bi )<sub>2</sub>FeCrO<sub>6</sub> in pnma structure and ferri-magnetic order, including Hubbard corrections ( eV) for transition metal/rare earth d-electrons with 20 atoms cell, shows optimum local magnetic moments of (Cr , Fe equal to (−2.56, 4.14) μB and an ideal spin-down band gap of 1.54 eV. Tuned-band gap La-substituted double oxide perovskites BFCO should exhibit enhanced visible-light absorption and carrier mobility, thus could be convenient light absorbers and then efficient alternatives to wide-gap chalcopyrite absorber-based solar cells failing to achieve highest power conversion efficiencies, and even compete with their metal-organic halide perovskites counterparts.
