@article {48695,
	title = {Electronic fingerprints for diverse interactions of methanol with various Zn-based systems},
	journal = {Surface Science},
	volume = {736},
	year = {2023},
	month = {OCT},
	pages = {122350},
	type = {Article},
	abstract = {<p>
	We have investigated various Zn-based catalysts for their interaction with methanol (MeOH). MeOH is one of the most critical molecules being studied extensively, and Zn-based catalysts are widely used in many industrially relevant reactions involving MeOH. We note that the same element (Zn and O, in the present study) exhibits different catalytic activity in different environments. The changing environment is captured in the underlying electronic structure of the catalysts. In the present work, we compared the electronic structure of Zn-based systems, i.e., ZnAl2O4 and ZnO along with oxygen preadsorbed Zn (O-Zn) and metallic Zn. We demonstrate the one-to-one correlation between the pDOS of the bare facet and the outcome of that facet{\textquoteright}s interaction (i.e. either adsorption or dissociation of MeOH) with MeOH. These findings would pave the way towards the in-silico design of catalysts.</p>
},
	keywords = {DFT, Electronic properties, Methanol, Zn-based systems, ZnO},
	issn = {0039-6028},
	doi = {10.1016/j.susc.2023.122350},
	author = {Mehta, Shweta and Joshi, Kavita}
}
@article {49935,
	title = {Electronic, magnetic, and mechanical properties of co-doped GaSb: A promising diluted magnetic semiconductor},
	journal = {Journal of Magnetism and Magnetic Materials},
	volume = {632},
	year = {2025},
	month = {NOV },
	pages = {173499},
	type = {Article},
	abstract = {<p>
	{Understanding the interplay between magnetism and the electronic structure is crucial for the development of novel spintronic materials. This study employs density functional theory (DFT) calculations to investigate these properties in cubic Gallium Antimonide (GaSb) doped with Cobalt (Co) (Ga1-xCoxSb</p>
},
	keywords = {Density functional theory, Dilute magnetic semiconductors, Electronic properties, GaSb, mechanical properties, Spintronic materials},
	issn = {0304-8853},
	doi = {10.1016/j.jmmm.2025.173499},
	author = {Samant, Ramnath and Saraf, Deepashri and Adhikari, Rajendra P. and Shilkar, Omkar and Raikar, Sakshit and Silveira, Allan and Sawant, Manthan and Sappati, Subrahmanyam and Joshi, Niharika and Desai, Ashish M.}
}
