Related papers: Orbital Reconstruction in a Self-assembled Oxygen …
The structural, electronic, and magnetic properties of pristine, defective, and oxidized monolayer TiS3 are investigated using first-principles calculations in the framework of density functional theory. We found that a single layer of TiS3…
Polycrystalline La and Ti co-substituted ceramics were synthesized by the tartaric acid modified sol-gel technique. It was observed that the co-substitution of La & Ti at Bi & Fe sites in BiFeO3 suppress the impurity phase formation which…
This paper analyzes how the ferroelectric properties of cubic-like BiFeO$_3$ nanoparticles are affected by different terminations and charge distributions at the surface using ab-initio-based atomistic computational experiments. Our…
The intermetallic compound Fe2VAl looks non-metallic in transport and strongly metallic in thermodynamic and photoemission data. It has in its band structure a highly differentiated set of valence and conduction bands leading to a…
The phonon modes of self-assembled Ge/Si quantum dots grown by molecular-beam epitaxy in an apparatus integrated with a chamber of the scanning tunneling microscope into a single high-vacuum system are investigated using Raman spectroscopy.…
Here we show that the 2.80(8) {\mu}B/Fe block antiferromagnetic order of BaFe2Se3 transforms into stripe antiferromagnetic order in KFe2Se3 with a decrease in moment to 2.1(1) {\mu}B/Fe. This reduction is larger than expected from the…
We investigate the influence of impurities and vacancies in the formation of magnetic moment in CaB6 using full potential ab initio band structure calculations. CaB6 is found to be a band insulator with a band gap of about 0.2 eV. The…
The electronic structure of In$_{2-x}$V$_x$O$_3$ ($x=0.08$) has been investigated using photoemission spectroscopy (PES) and x-ray absorption spectroscopy (XAS). The V $2p$ core-level PES and XAS spectra revealed trivalent electronic state…
BaBiO3 is a material where formally Bi4+ ions with the half-filled 6s-states form the alternating set of Bi3+ and Bi5+ ions resulting in a charge ordered insulator. The charge ordering is accompanied by the breathing distortion of the BiO6…
There is considerable interest in the pH-dependent switchable biocatalytic properties of cerium oxide nanoparticles (CeNPs) in biomedicine, where these materials exhibit beneficial antioxidant activity against reactive oxygen species at…
Photoinduced reductions in the oxygen vacancy concentration were leveraged to increase the ferroelectric phase fraction of $\mathrm{Hf_{0.5}Zr_{0.5}O_2}$ (HZO) thin-films. Modest ($\sim 0.02-0.77~\mathrm{mJ/\mu m^2}$) laser doses of visible…
Semiconductor heterostructures capable of separating photogenerated electrons and holes have a wide range of optoelectronic applications, including photodetectors, solar cells, and photocatalysts. ${\beta}$-Ga$_2$O$_3$ and rutile GeO$_2$…
HfO$_2$-based ferroelectrics have emerged as promising materials for advanced nanoelectronics, with their robust polarization and silicon compatibility making them ideal for high-density, non-volatile memory applications. Oxygen vacancies,…
Phase-separated semiconductors containing magnetic nanostructures are relevant systems for the realization of high-density recording media. Here, the controlled strain engineering of Ga$\delta$FeN layers with Fe$_y$N embedded nanocrystals…
The shape of 3$d$-orbitals often governs the electronic and magnetic properties of correlated transition metal oxides. In the superconducting cuprates, the planar confinement of the $d_{x^2-y^2}$ orbital dictates the two-dimensional nature…
We report the enthalpy of oxygen vacancy formation in thin films of electron-doped SrTiO$_{3}$, under different degrees of epitaxial stress. We demonstrate that both compressive and tensile strain decrease this energy at a very similar…
Advances in hybrid quantum architectures hinge on topological materials that can be synthesized with precise stoichiometric and structural control at the nanoscale. While $Bi_4Te_3$ is a promising candidate due to its dual topological…
BiFeO$_3$ (BFO) shows both ferroelectricity and magnetic ordering at room temperature but its ferromagnetic component, which is due to spin canting, is negligible. Substitution of transition-metal atoms such as Co for Fe is known to enhance…
Orbital selectivity is pivotal in dictating the phase diagrams of multiorbital systems, with prominent examples including the orbital-selective Mott phase and superconductivity, etc. The intercalation of anisotropic layers represents an…
In this paper, we have studied functionalization of 5-7 edge-reconstructed graphene nanoribbons by ab initio density functional calculations. Our studies show that hydrogenation at the reconstructed edges is favorable in contrast to the…