Bulumoni Kalita

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cond-mat.mtrl-sci2022

Effect of Oxygen Vacancy Defects on Electronic and Optical Properties of $M g O$ Monolayers: First Principles Study

Rituparna Hazarika, Bulumoni Kalita

The optoelectronic properties induced by oxygen vacancy defects in MgO(111) monolayers have been studied using hybrid level of DFT method. HSE calculations shows significant reduct…

cond-mat.mtrl-sci2022

Alloying Ratio Versus Cluster Size for Reversible Hydrogen Storage in Ni Doped Small Mg Clusters: Dispersion Corrected DFT Study

Bishwajit Boruah, Bulumoni Kalita

Dispersion corrected density functional theory ( $ω$ B97X-D DFT) method is used to study the molecular hydrogen adsorption in $N i_{n} M g_{m}$ $(1 \geq n \geq 3, 1 \geq m \geq 9)$ clusters. All…

cond-mat.mtrl-sci2021

Accentuating the Competency of $3 d$ Transition Metal Doped $M g_{4}$ Clusters towards Molecular Hydrogen Adsorption: A DFT Study

Bishwajit Boruah, Bulumoni Kalita

Density functional theory $(D F T)$ studies show that doping of $3 d T M$ atoms into $M g_{4}^{0, +} (T M M g_{3}^{0, +})$ can alter the endothermic nature of molecular hydrogen adsorption on ba…

Effect of Oxygen Vacancy Defects on Electronic and Optical Properties of MgO Monolayers: First Principles Study

Alloying Ratio Versus Cluster Size for Reversible Hydrogen Storage in Ni Doped Small Mg Clusters: Dispersion Corrected DFT Study

Accentuating the Competency of 3d Transition Metal Doped Mg4​ Clusters towards Molecular Hydrogen Adsorption: A DFT Study

Effect of Oxygen Vacancy Defects on Electronic and Optical Properties of $M g O$ Monolayers: First Principles Study

Accentuating the Competency of $3 d$ Transition Metal Doped $M g_{4}$ Clusters towards Molecular Hydrogen Adsorption: A DFT Study