Related papers: Exploration of tetrahedral structures in silicate …
The crystal and magnetic structure of La_{1-x}Sr_{1+x}MnO_4 (0<x<0.7) has been studied by diffraction techniques and high resolution capacitance dilatometry. There is no evidence for a structural phase transition like those found in…
Evolutionary structure searches are used to predict a new class of compounds in the lithium--rich region of the lithium/hydrogen phase diagram under pressure. First principles computations show that LimH, 4<m<9, are stabilized with respect…
Two-dimensional transition metal dichalcogenides (TMDs) can adopt one of several possible structures, with the most common being the trigonal prismatic and octahedral symmetry phases. Since the structure determines the electronic…
Recently, the mixed transition metal oxides of the form Li(Ni1-y-zCoyMnz)O2, have become the center of attention as promising candidates for novel battery material. These materials have also revealed very interesting magnetic properties due…
Electronic structure of strongly correlated transition metal oxides (TMOs) is a complex phenomenon due to competing interaction among the charge, spin, orbital and lattice degrees of freedom. Often individual compounds are examined to…
Strongly correlated ground states and exotic quasiparticle excitations in low-dimensional systems are central research topics in the solid state research community. The present work develops a new layered material and explores the physical…
Crystal structure search is a long-standing challenge in materials design. We present a dataset of more than 100,000 structural relaxations of potential battery anode materials from randomized structures using density functional theory…
We have examined the electronic structure evolution in transition metal dichalcogenides MX$_2$, where M=Mo,W and X=S,Se and Te. These are generally referred to as van der Waals heterostructures on the one hand, yet one has band gap changes…
Metal halide perovskites have shown extraordinary performance in solar energy conversion technologies. They have been classified as "soft semiconductors" due to their flexible corner-sharing octahedral networks and polymorphous nature.…
The two published lithium peroxide structures, both ascribed to the hexagonal P -6 space group, were subjected to reinterpretation and another more symmetric structure, now belonging to the P 63/m m c space group, was found. Detailed…
The medium range order (MRO) in amorphous systems has been linked to complex features such as the dynamic heterogeneity of supercooled liquids or the plastic deformation of glasses. However, the nature of the MRO in these materials has…
La$_{0.4}$Na$_{0.6}$Fe$_2$As$_2$ single crystals have been grown out of an NaAs flux in an alumina crucible and characterized by measuring magnetic susceptibility, electrical resistivity, specific heat, as well as single crystal x-ray and…
The nanoscale moir\'e pattern formed at 2D transition metal dichalcogenide crystal (TMDC) heterostructures provides periodic trapping sites for excitons, which is essential for realizing various exotic phases such as artificial exciton…
Motivated by advances in hydrogen-rich superconductors in the past decades, we conducted variable-composition structural searches in Mo-H binary system at high pressure. A new composition-pressure phase diagram of thermodynamically stable…
The synthesis, structure, and elementary magnetic and electronic properties are reported for layered compounds of the type Na3-xMIr2O6 and Na3-xM2IrO6, where M is a transition metal from the 3d series (M=Zn, Cu, Ni, Co, Fe and Mn). The…
Based on first-principles calculation we predict two new thermodynamically stable layered-phases of silicon, named as silicites, which exhibit strong directionality in the electronic and structural properties. As compared to silicon…
Metal-organic frameworks (MOFs) are an attractive substrate for catalytic reactions due to the high area density of reaction sites and the ability to tailor an array of material attributes. This study focuses on a thermally stable…
Cd2Os2O7 shows a peculiar metal-insulator transition at 227 K with magnetic ordering in a frustrated pyrochlore lattice, but its magnetic structure in the ordered state and the transition origin are yet uncovered. We observed a commensurate…
We designed ordered and disordered silicon (Si) nanowire structures and analyzed their optical performance using the finite-difference time-domain (FDTD) technique. We studied the orderness of nanowire structures by calculating scalar…
Dynamical properties of the lattice structure was studied by optical spectroscopy in ACr2O4 chromium spinel oxide magnetic semiconductors over a broad temperature region of T=10-335K. The systematic change of the A-site ions (A=Mn, Fe, Co,…