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7 papers · 2 filters
Constrained-DFT method for accurate energy level alignment of metal/molecule interfaces
A. M. Souza, I. Rungger, C. D. Pemmaraju +2
We present a computational scheme for extracting the energy level alignment of a metal/molecule interface, based on constrained density functional theory and local exchange and cor…
Origin of the two-dimensional electron gas at LaAlO3/SrTiO3 interfaces: The role of oxygen vacancies and electronic reconstruction
Z. Q. Liu, C. J. Li, W. M. Lü +10
The relative importance of atomic defects and electron transfer in explaining conductivity at the crystalline LaAlO3/SrTiO3 interface has been a topic of debate. Metallic interface…
Electronic structure of Co doped ZnO from the \textit{GW} perspective
I. Abdolhosseini Sarsari, C. D. Pemmaraju, H. Salamati +1
In transition metal doped ZnO, the energy position of dopant 3 states relative to host conduction and valence bands is crucial in determining the possibilty of long range ferrom…
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…
A hybrid helical structure of hard sphere packing from sequential deposition
Ho-Kei Chan
A hybrid helical structure of equal-sized hard spheres in cylindrical confinement was discovered as a 'by-product' of the recently developed sequential deposition approach [Physica…
Spin-filtering efficiency of ferrimagnetic spinels CoFe2O4 and NiFe2O4
Nuala M. Caffrey, Daniel Fritsch, Thomas Archer +2
We assess the potential of the ferrimagnetic spinel ferrites CoFe2O4 and NiFe2O4 to act as spin filtering barriers in magnetic tunnel junctions. Our study is based on the electroni…