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Potassium transition-metal bromide perovskites: computational design of half-metallic photocatalysts with exceptional visible-light absorption and water oxidation capability
Investigating structure, magneto-electronic, elastic and thermoelectric properties of alkaline earth actinide perovskite oxide (BaBkO3) from first principle calculations
Systematic study of elastic, electronic, optical and thermoelectric properties of cubic BiBO3 and BiAlO3 compounds at different pressure by using ab-initio calculations
Putting DFT to trial: For the exploration to correlate structural, electronic and optical properties of M-doped (M = Group I, II, III, XII, XVI) lead free high piezoelectric c-BiAlO3
Optoelectronic, magnetic, electric field gradient, NMR, and thermoelectric properties of RCoO3 (R = Nd, Sm, Dy) compounds using GGA plus Hubbard approach for energy harvesting
Structural and mechanical properties of ternary MgCaSi phase: A study by density functional theory
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