Related papers: A new type of charged defect in amorphous chalcoge…
The structure and energetics of Ge substitutional defects on the alpha-Sn/Ge(111) surface are analyzed using Density Functional Theory (DFT) molecular dynamics (MD) simulations. An isolated Ge defect induces a very local distortion of the…
Understanding degradation in battery cathodes and other functional materials requires simultaneous knowledge of structural, chemical, and electronic changes in three dimensions (3D). Here, we present a simultaneous ADF-EDS-EELS tomography…
Binary transition metal chalcogenides have attracted increasing attention for their unique structural and electronic properties. High pressure is powerful tool for tuning their crystal structure and electronic structure away from their…
Shrinking the size of a bulk metal into nanoscale leads to the discreteness of electronic energy levels, the so-called Kubo gap. Renormalization of the electronic properties with a tunable and size-dependent Kubo gap renders fascinating…
A systematic study of the electronic structure and optical properties of the thio-apatites Ba$_5$(VS$_{\alpha}$O$_{\beta}$)$_3$X (X= Cl, F, Br, I) is carried out through first principles density functional theory simulations. The band gap…
We present a state-of-the-art density functional theory (DFT) study which models crucial features of the partially disordered orbital order stacking in the prototypical layered transition metal dichalcogenide 1T-TaS2 . Our results not only…
The candidate magnetoelectric Pb3Mn7O15 has a structure consisting of 1/3 filled Kagome layers linked by ribbons of edge-sharing octahedra in the stacking direction. Previous reports have indicated a complex hexagonal-orthorhombic…
The structure of chalcogenide glassy semiconductors in three-component systems of Ge-As-Se and As-Sb-Se has been studied by means of both NQR and EPR spectroscopy. Investigation of mutual local coordination of atoms has been performed. The…
A structural-magnetic models of the orthorhombic and triclinic modifications of the arsenates Cu4O(AsO4)2 and isotypic phosphates Cu4O(PO4)2 has been built and analyzed. Their base elements are the complicated ribbons composed of…
New boron-rich sulfide B6S and selenide B6Se have been discovered from high pressure - high temperature synthesis combined with ab initio evolutionary crystal structure prediction, and studied by synchrotron X-ray diffraction and Raman…
We construct fully backreacted charged black brane solutions with a spatially disordered chemical potential in asymptotically AdS$_3$ and AdS$_4$, providing holographic duals of strongly coupled disordered systems. At intermediate…
Two-dimensional (2D) transition-metal dichalcogenides (TMDC) are considered highly promising platforms for next-generation optoelectronic devices. Owing to its atomically thin structure, device performance is strongly impacted by a minute…
In order to carefully address the interplay between substitutional disorder and spin-orbit-coupling in IV-VI alloys, we propose a novel theoretical approach that integrates the reliability of plane-wave based density-functional theory…
Novel low-band-gap copolymer oligomers are proposed on the basis of density functional theory (DFT) quantum chemical calculations of photophysical properties. These molecules have an electron donor-accepter (D-A) architecture involving…
Layered materials that stack different lattice symmetries are rare in nature. Misfit layered chalcogenides, which combine square and hexagonal lattices of rocksalt monochalcogenides and transition-metal dichalcogenides, provide a platform…
Spin defects in hexagonal boron nitride, and specifically the negatively charged boron vacancy (VB) centres, are emerging candidates for quantum sensing. However, the VB defects suffer from low quantum efficiency and as a result exhibit…
We study superconductivity of electron systems with both spin and pseudospin-1/2 degrees of freedom. By solving linearized gap equations, we derive a weak coupling criterion for the even-parity spin-singlet pseudospin-triplet pairing. It…
We present an angle-resolved photoemission (ARPES) study on the layered transition-metal dichalcogenide 1{\em T}-TaS$_{1.2}$Se$_{0.8}$ in the metallic commensurate charge-density-wave (CDW) phase. A model calculation of the spectral…
Defects can strongly influence the electronic, optical and mechanical properties of 2D materials, making defect stability under different thermodynamic conditions crucial for material-property engineering. In this paper, we present an…
Charge density waves (CDW) and their concomitant periodic lattice distortions (PLD) govern the electronic properties in many layered transition-metal dichalcogenides. In particular, 1T-TaS2 undergoes a metal-to-insulator phase transition as…