104 citations · 258 across the 5 of their papers we have counts for
5 papers
Localized versus itinerant states created by multiple oxygen vacancies in SrTiO3
Harald O. Jeschke, Juan Shen, Roser Valenti
Oxygen vacancies in strontium titanate surfaces (SrTiO3) have been linked to the presence of a two-dimensional electron gas with unique behavior. We perform a detailed density func…
A valence bond liquid on the honeycomb lattice
Simon A. J. Kimber, I. I. Mazin, Juan Shen +5
The honeycomb lattice material Li2RuO3 undergoes a dimerization of Ru4+ cations on cooling below 270C, where the magnetic susceptibility vanishes. We use density functional theory…
Ab initio study of the two-dimensional metallic state at the surface of SrTiO3: importance of oxygen vacancies
Juan Shen, Hunpyo Lee, Roser Valenti +1
Motivated by recent angle-resolved photoemission spectroscopy (ARPES) observations of a highly metallic two-dimensional electron gas (2DEG) at the (001) vacuum-cleaved surface of S…
Physisorption of an organometallic platinum complex on silica. An ab initio study
Juan Shen, Kaliappan Muthukumar, Harald O. Jeschke +1
The interaction of trimethyl methylcyclopentadienyl platinum (MeCpPtMe3) with a fully hydroxylated SiO2 surface has been explored by means of ab initio calculations. A large slab m…
Interaction of W(CO) with SiO Surfaces -- A Density Functional Study
Kaliappan Muthukumar, Ingo Opahle, Juan Shen +2
The interaction of tungsten hexacarbonyl W(CO) precursor molecules with SiO substrates is investigated by means of density functional theory calculations with and without i…