Using density functional theory (DFT)-based calculations, we propose a family of metastable, as-yet unmade V5+ and Cr6+ double perovskite compounds with low band gaps spanning much of the visible region of the solar spectrum. Through analysis of a related set of measured optical gaps of d0 ...
The electronic structure of transition metal oxides governs the catalysis of many central reactions for energy storage applications such as oxygen electrocatalysis. Here we exploit the versatility of the perovskite structure to search for oxide catalysts
DFT calculations showed that doping with F reduced the surface energy of (004), resulted in a preferred orientation transition in the crystal of Cs2SnI6. Fluorine doped double layer perovskite materials would have a broader application prospect. In recent years, there has been extensive ...
Ab- initio simulations based on density functional theory (DFT) were employed to investigate the structural, electronic, magnetic, mechanical, optical, and thermoelectric properties of the 5 d -based double Perovskite oxides Ba 2 AlTMO 6 (TM=W, Re, and Os). The results reveal that all three...
www.nature.com/scientificreports OPEN Development of short and long‑range magnetic order in the double perovskite based frustrated triangular lattice antiferromagnet Ba MnTeO 26 J. Khatua1,7,8, T. Arh2,3, Shashi B. Mishra4, H. Luetkens5, A. Zorko2,3*, B....
In particular, the inorganic lead-free double perovskite Cs2SbCuI6 is found to have superior optical properties in comparison with other considered compounds for photovoltaic applications. In addition, the high dielectric constant, good optical absorption, high photoconductivity and small reflectivity ...
Therefore, in order to more precisely calculate the band gap of SCNO and BCNO, we first take a similar double perovskite Sr2SmNbO6 (SSNO), which is also in P21/n structure and has experimentally known band gap [34], to show the performance of various methods, as shown in Fig. 2a. ...
Only by using LiT were we able to span 5 x 10(6) double-perovskite compounds and achieve an acceleration factor of 700 compared to brute-force DFT, allowing us to predict never-before-screened compounds. Our findings motivated us to synthesize a new BaCuyTa(1-y)S3 perovskite, which we ...
Calculated electronic properties of the considered double perovskite (FA)2BiCuI6. (a) Electronic band structure along the high symmetry direction of the Brillouin zone having path Γ(0,0,0)−F(0,0.5,0)−Q(0,0.5,0.5)−Z(0,0,0.5)− Γ(0,0,0). The bands calculated by GGA-PBE...
The double perovskite structure, shown in Fig. 1a, is represented by the chemical while the froerlmatiuvlealyAsAm'BaBll'eOr6B; wahnedreB'AmaentdalAi'ocnastioocncsuaprye generally of larger radii and have six-fold coordinated positions in a 12-fold coordination, oxygen octahedra. The A-...