Related papers: Orbital Reconstruction in a Self-assembled Oxygen …
We report pronounced modifications of electronic and vibrational properties induced in FeO by cation vacancies, obtained within density functional theory incorporating strong local Coulomb interactions at Fe atoms. The insulating gap of FeO…
Combining macroscopic and diffraction methods we have studied the electric, magnetic and struc- tural properties of RE_(1-x)Ca_xTiO_3 (RE=Y, Er, Lu) focusing on the concentration range near the metal-insulator transition. The insulating…
Semiconducting oxides possess a variety of intriguing electronic, optical, and magnetic properties, and native defects play a crucial role in these systems. In this study, we study the influence of native defects on these properties of…
Among the numerous 2D system that can be prepared via exfoliation, iron phosphorus trisulfide (FePS3) attracts a lot of attention recently due to its broad-range photoresponse, its unusual Ising-type magnetic order and possible applications…
Hydrogen (H) content modifies the creep response of Fe-based alloys by altering thermodynamics of point-defects; here we identify the electronic-structure mechanism underlying this effect. Using spin-polarized first-principles calculations…
Ga2SeTe2 belongs to a family of materials with large intrinsic vacancy concentrations that are being actively studied due to their potential for diverse applications that include thermoelectrics and phase-change memory. In this article, the…
We theoretically study the electronic structure and spin properties of one-dimensional nanostructures of the prototypical bulk topological insulator Bi$_2$Se$_3$. Realistic models of experimentally observed Bi$_2$Se$_3$ nanowires and…
Based on electron-beam direct writing on the SiOx/Si substrates, favorable absorption sites for ferric cations (Fe3+ ions) were created on the surface oxide layer. This allowed Fe3+-assisted self-assembled arrays of single-wall carbon…
Hole-doped high-temperature cuprate superconductors below optimum doping have small electron-like Fermi surfaces occupying a small fraction of the Brillouin zone. There is strong evidence that this is linked to charge density wave (CDW)…
Oxygen octahedral rotations have been measured in short-period (LaNiO$_3$)$_n$/(SrMnO$_3$)$_m$ superlattices using synchrotron diffraction. The in-plane and out-of-plane bond angles and lengths are found to systematically vary with…
Many properties of layered materials change as they are thinned from their bulk forms down to single layers, with examples including indirect-to-direct band gap transition in 2H semiconducting transition metal dichalcogenides as well as…
Oxygen vacancy is intrinsically coupled with magnetic, electronic and transport properties of transition-metal oxide materials and directly determines their multifunctionality. Here, we demonstrate reversible control of oxygen content by…
The crystal structure of the iron oxide gamma-Fe2O3 is usually reported in either the cubic system (space group P4332) with partial Fe vacancy disorder or in the tetragonal system (space group P41212) with full site ordering and c/a\approx…
Controlling the insulator-metal transition (IMT) in correlated oxide system through oxygen vacancy ordering opens up a new paradigm for exploring exotic structural transformation and physical functionality. Oxygen vacancy serves as a…
We propose a model with few parameters, for vacancy-induced ferromagnetism based on a correlated model for anions (oxygen orbitals) with random potentials that represent cation vacancies. There is a range of potential strength for which…
Negative charge transfer $AB$O$_3$ oxides may undergo electronic metal--insulator transitions (MIT) concomitant with a dilation and contraction of nearly rigid octahedra. On both sides of the MIT are in-phase or out-of-phase (or both)…
{\it Ab initio} calculations within density functional theory with generalized gradient approximation have been performed to study the effects of oxygen vacancies on the electronic structure and magnetism in undoped V$_2$O$_{5-x}$ ($0 < x <…
Designing molecular organic semiconductors with distinct frontier orbitals is key for the development of devices with desirable properties. Generating defined organic nanostructures with atomic precision can be accomplished by on-surface…
A new iron-oxychalcogenide (CaO)(FeSe) was obtained which crystallizes in the orthorhombic space group Pnma (No. 62) with a = 5.9180(12) {\AA}, b = 3.8802(8) {\AA}, c = 13.193(3) {\AA}. The unique structure of (CaO)(FeSe) is built up of a…
We used resonant elastic x-ray scattering at the Cu $L_3$ and Dy $M_5$ edges to investigate charge order in thin films of underdoped DyBa$_2$Cu$_3$O$_{6+x}$ (DyBCO) epitaxially grown on NdGaO$_3$ (110) substrates. The films show an…