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
A new ErzMn207 compound was synthesized by the ceramic method and its crystal structure was characterized LJsing powder X-ray diffraction （XRD） and observed by scanning electron microscopy （SEM）. The magnetic prop...A new ErzMn207 compound was synthesized by the ceramic method and its crystal structure was characterized LJsing powder X-ray diffraction （XRD） and observed by scanning electron microscopy （SEM）. The magnetic properties were investigated using a BS2 magnetometer and the heat capacity was studied using a quantum design （PPMS）. The structural study revealed that this compound was monophasic and crystallized in the monoclinic system with the P2/M space group. Magnetization measurements were carried out in the temperature range of 1.8-200 K under an applied magnetic field of 0.05 T. A crossover from a room temperature para- magnetic phase to an antiferromagnetic one at low temperature was detected from the magnetic study. The magnetic susceptibility, in the paramagnetic region above 40 K, was found to present a simple Curie-Weiss type behavior. From the specific heat （G,） measurements in magnetic fields up to 5 T, we noted the presence of a wide peak characteristic of a second order magneto-structural transition.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.
基金Project supported by Tunisian Ministry of Higher Education and Scientific ResearchThe Portuguese Ministry of Higher Education and Scientific Research(Portuguese Agency for Science and Technology FCT)Project Tunisian-Portuguese20/TP/09The French Ministry of Higher Education and Scientific Research(project CMCU10G1117)
文摘A new ErzMn207 compound was synthesized by the ceramic method and its crystal structure was characterized LJsing powder X-ray diffraction （XRD） and observed by scanning electron microscopy （SEM）. The magnetic properties were investigated using a BS2 magnetometer and the heat capacity was studied using a quantum design （PPMS）. The structural study revealed that this compound was monophasic and crystallized in the monoclinic system with the P2/M space group. Magnetization measurements were carried out in the temperature range of 1.8-200 K under an applied magnetic field of 0.05 T. A crossover from a room temperature para- magnetic phase to an antiferromagnetic one at low temperature was detected from the magnetic study. The magnetic susceptibility, in the paramagnetic region above 40 K, was found to present a simple Curie-Weiss type behavior. From the specific heat （G,） measurements in magnetic fields up to 5 T, we noted the presence of a wide peak characteristic of a second order magneto-structural transition.
