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Ångström-resolved Interfacial Structure in Organic-Inorganic Junctions
Craig P. Schwartz, Sumana L. Raj, Sasawat Jamnuch +18
Charge transport processes at interfaces which are governed by complex interfacial electronic structure play a crucial role in catalytic reactions, energy storage, photovoltaics, a…
Velocity-gauge real-time TDDFT within a numerical atomic orbital basis set
C. D. Pemmaraju, F. D. Vila, J. J. Kas +4
The interaction of laser fields with solid-state systems can be modeled efficiently within the velocity-gauge formalism of real-time time dependent density functional theory (RT-TD…
Ab-initio study on the possible doping strategies for MoS monolayers
Kapildeb Dolui, Ivan Rungger, Chaitanya Das Pemmaraju +1
Density functional theory is used to systematically study the electronic and magnetic properties of doped MoS monolayers, where the dopants are incorporated both via S/Mo subst…
Magnetic interaction of Co ions near the {10\bar{1}0} ZnO surface
Thomas Archer, Chaitanya Das Pemmaraju, Stefano Sanvito
Co-doped ZnO is the prototypical dilute magnetic oxide showing many of the characteristics of ferromagnetism. The microscopic origin of the long range order however remains elusive…