Browsing Research Articles by Subject "Quantum ESPRESSO"

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Methylammonium tin iodide perovskite: structural, electronic and thermodynamic properties by a DFT study with different exchange–correlation functionals

Paschal, Catherine; Pogrebnoi, Alexander M.; Pogrebnaya, Tatiana P.; Seriani, Nicola (Springer Nature Switzerland AG., 2020-03-20)

Lead-free perovskites have drawn much attention of researchers in the field of electronics and photovoltaics due to the toxicity issue of the lead halide perovskites. The methylammonium tin iodide CH3NH3SnI3 amongst others ...