Related papers: Experimental and theoretical study of SbPO4 under …
Boron suboxide B6O, the hardest known oxide, has an R-3m crystal structure ({\alpha}-B6O) that can be described as an oxygen-intercalated structure of {\alpha}-boron, or, equivalently, as a cubic close packing of B12 icosahedra with two…
Based on the first-principles calculations and theoretical analysis, we investigate the electronic structures, topological phase transition (TPT) and topological properties of layered magnetic compound MnSb2Te4. It has the similar crystal…
Glassy solid electrolytes (GSEs), with their amorphous nature and the absence of grain boundaries, make them highly attractive for applications in all-solid-state lithium batteries (ASSLBs), a leading candidate for next-generation energy…
Group-IV monochalcogenides are emerging as a new class of layered materials beyond graphene, transition metal dichalcogenides (TMDCs), and black phosphorus (BP). In this paper, we report experimental and theoretical investigations of the…
First-principles calculations have been carried out to study the InVO4 compound under pressure. In this work, total energy calculations were performed in order to analyze the structural behavior of the experimentally known polymorphs of…
We report on the synthesis and extensive characterization of layered Bi4O4S3 superconductor. This is the optimally doped sample with Tc ~5.3 K out of a series of Bi6O4S4(SO4)_1-x samples synthesized by solid state reaction. The series was…
Solid CS$_{2}$ is superficially similar to CO$_{2}$, with the same $Cmca$ molecular crystal structure at low pressures, which has suggested similar phases also at high pressures. We carried out an extensive first principles evolutionary…
We report systematic investigation of high pressure crystal structures and structural phase transition upto 46 GPa in CaFeAsF and 40 GPa in SrFeAsF at 40 K using powder synchrotron x-ray diffraction experiments and Rietveld analysis of the…
Two-dimensional materials with tunable in-plane anisotropic infrared response promise versatile applications in polarized photodetectors and field-effect transistors. Black phosphorus is a prominent example. However, it suffers from poor…
Anisotropic pairing interactions mediated by phonons are examined in layer systems. It is shown that the screening effects become weaker when the layer spacing increases. Then the anisotropic components of the pairing interactions increase…
Sb and Bi monolayers, as single-elemental ferroelectric materials with similar atomic structure, hold intrinsic piezoelectricity theoretically, which makes them highly promising for applications in functional nano-devices such as sensors…
The pressure-dependent evolution of the spin crossover (SCO) transition has garnered significant interest due to its connection to the giant barocaloric effect (BCE) near room temperature. Pressure alters both the molecular and solid-state…
Sr4Ru3O10 is a Ruddlesden-Popper compound with triple Ru-O perovskite layers separated by Sr-O alkali layers. This compound presents a rare coexistence of interlayer (c-axis) ferromagnetism and intralayer (basal-plane) metamagnetism at…
Novel structural building blocks in compounds could induce interesting physical and chemical properties. Although phosphorus tends to form very different motifs, the existence of lone pair electrons has always prevented the formation of…
FeSe with the PbO structure is a key member of the family of new high-$T_c$ iron pnictide and chalcogenide superconductors, as while it possesses the basic layered structural motif of edge-sharing distorted FeSe$_4$ tetrahedra, it lacks…
Cubic boron phosphide BP has been studied in situ by X-ray diffraction and Raman scattering up to 55 GPa at 300 K in a diamond anvil cell. The bulk modulus of B0 = 174(2) GPa has been established, which is in excellent agreement with our ab…
Bipolaronic superconductivity is an exotic pairing mechanism proposed for materials like Ba$_{1-x}$K$_x$BiO$_3$ (BKBO); however, conclusive experimental evidence for a (bi)polaron metallic state in this material remains elusive. Here, we…
By ab initio many-body quantum chemistry calculations, we determine the strength of the symmetric anisotropy in the 5$d^5$ j $\approx$ 1/2 layered material Ba$_2$IrO$_4$. While the calculated anisotropic couplings come out in the range of a…
Combined X-ray absorption spectroscopy (XAS) and X-ray diffraction (XRD) experiments have been carried out on GaAsO4 (berlinite structure) at high pressure and room temperature. XAS measurements indicate four-fold to six-fold coordination…
The structures of compressed rubidium polyhydrides, RbHn with n>1, and their evolution under pressure are studied using density functional theory calculations. These phases, which start to stabilize at only P=2 GPa, consist of Rb+ cations…