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physics.geo-ph2018
Water incorporation in Fe-containing wadsleyite from density functional theory at extreme conditions
Tilak Das, Swastika Chatterjee, Tanusri Saha-Dasgupta
Using first-principles density functional theory (DFT), we studied the issue of water incorporation in iron bearing wadsleyite (MgSiO)mineral at transition zone pressures a…
cond-mat.mtrl-sci2018★ 31 cited
Defect-induced modulation of magnetic, electronic and optical properties of double perovskite oxide LaCoMnO
Anasua Khan, Swastika Chatterjee, T. K. Nath +1
Electron- and hole-doped LaCoMnO(LCMO) are investigated using first principles DFT calculations. Hole and electron doping are achieved respectively by introducing Sr…