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By combining first-principles electronic-structure calculations with the model Hamiltonian approach, we systematically study the magnetic properties of sodium superoxide (NaO2), originating from interacting superoxide molecules. We show…
Since the discovery of high-temperature superconductivity in the thin-film FeSe/SrTiO$_3$ system, iron selenide and its derivates have been intensively scrutinized. Using ab initio density functional theory calculations we review the…
We have previously found experimental evidence for several quantum phenomena in oxygen-ion implanted of hydrogenated graphite: ferromagnetism, antiferromagnetism, paramagentism, triplet superconductivity, Andreev states, Little-Parks…
We prove a spontaneous magnetization of the oxygen-terminated ZnO (0001) surface by utilizing a multi-code, SIESTA and KKR, first-principles approach, involving both LSDA+U and selfinteraction corrections (SIC) to treat electron correlation…
The influence of oxygen stoichiometry on the uranium local environment is explored in epitaxial single crystal uranium oxide thin films grown by DC magnetron sputtering. Through post-growth annealing, the stoichiometry of as-grown UO$_{2}$…
The effect of hydrostatic pressure on the electronic structures of iron pnictide superconducting compounds LiFeAs and NaFeAs through density functional theory based first principles studies are presented, using the predicted crystal…
Magnetite ferrite (Fe3O4) nanoparticles have attracted considerable interest due to their tunable physico-chemical properties and relevance in functional materials. In this work, uncoated Fe3O4 nanoparticles and surface-modified Fe3O4…
The burgeoning fields of spintronics and topological electronics require materials possessing a unique combination of properties: ferromagnetism, metallicity, and chemical stability. SrRuO3 (SRO) stands out as a compelling candidate due to…
Layered ruthenates are prototype materials with strong structure-property correlations. We report the structural and physical properties of double-layered perovskite Sr3(Ru1-xMnx)2O7 single crystals with 0<=x<=0.7. Single crystal x-ray…
A well ordered Fe(001) ultra thin film epitaxially grown on MgO(001) has been oxidized by post deposition annealing in oxygen atmosphere. LEED patterns indicate the formation of magnetite (Fe$_3$O$_4$) after one hour of oxygen exposure. The…
Electrides are special ionic solids with excess cavity-trapped electrons serving as anions. Despite the extensive studies on electrides, the interplay between electrides and magnetism is not well understood due to the lack of stable…
Iron oxide is one of the most important components in Earth's mantle. Recent discovery of the stable presence of Fe5O6 at Earth's mantle environment stimulates significant interests in the understanding of this new category of iron oxides.…
The exploration of superconductivity in low-dimensional materials has attracted intensive attention for decades. Based on first-principles electronic structure calculations, we have systematically investigated the electronic and…
Transmission-electron-microscopy investigation reveals the presence of a superstructure with a doubled period of 2d110 in the NaxCoO2 materials for x ranging from 0.75 to 1.0. Systematic analyses suggest that this superstructure in general…
We report on the structural and magnetic properties of single and double atomic layers of Mn on a clean and unreconstructed Nb(110) substrate. Low-temperature scanning tunneling spectroscopy measurements reveal a proximity-induced…
We report structural, susceptibility and specific heat studies of stoichiometric and off-stoichiometric poly- and single crystals of the A-site spinel compound FeSc2S4. In stoichiometric samples no long-range magnetic order is found down to…
We report the synthesis and properties of two new insulating phases of SrFeO3-d with introduction of oxygen deficiencies in metallic SrFeO3 ; one with 0.15 < d < 0.19 (sample A)and the other above d = 0.19 (sample B). Sample A shows large…
Reports of emergent conductivity, superconductivity, and magnetism at oxide interfaces have helped to fuel intense interest in their rich physics and technological potential. Here we employ magnetic force microscopy to search for…
Besides a drastic reduction in saturation magnetization of disordered Sr2FeMoO6 compared to highly ordered samples, magnetizations as a function of the temperature for different disordered samples may also show qualitatively different…
We investigate the surface electronic structure and thermodynamic stability of the SrTiO3 (111) slabs using density functional theory. We observe that, for Ti-terminated slabs it is indeed possible to create a two-dimensional electron gas…