Related papers: Structural, Vibrational, and Electronic Behavior o…
Molecular nitrogen exhibits remarkable structural diversity near the polymeric transition, where multiple phases are metastable. Here, we report two new molecular phases. The first, $t\zeta$-N$_2$, is a polytype of monoclinic $C2/c$…
Tungsten ditelluride (WTe2) has attracted significant attention due to its interesting electronic properties, such as the unsaturated magnetoresistance and superconductivity. Recently, it has been proposed to be a new type of Weyl…
Through either elements intercalation or application of pressure, transition metal dichalcogenide 1T-TiSe2 exhibits superconductivity in proximity to a charge density wave (CDW) quantum critical point (QCP), thus providing an ideal avenue…
This article discusses the pressure-induced structural phase transition and related phonon, electronic and optical properties of hexagonal {\epsilon}-GaSe using first-principles calculations. The study focuses on optimizing geometric and…
The demand for new alkali metal chalcogenide materials is continuously increasing due to their potential applications across various technological fields. Recently, a new compound, $\text{Na}_6\text{Ge}_2\text{Se}_6$, was computationally…
Lattice dynamics and high pressure phase transitions in AWO4 (A = Ba, Sr, Ca and Pb) have been investigated using inelastic neutron scattering experiments, ab-initio density functional theory calculations and extensive molecular dynamics…
Layered transition-metal chalcogenides (Zr,Hf)GeTe$_{4}$ were screened out from database of Atomwork as a candidate for pressure-induced superconductivity due to their narrow band gap and high density of state near the Fermi level. The…
Newly-discovered superconductor UTe$_2$ is a strong contender for a topological spin-triplet state wherein a multi-component order parameter arises from two nearly-degenerate superconducting states. A key issue is whether both of these…
Several research groups have reported on the observation of superconductivity in bilayer graphene structures where single atomic layers of graphene are stacked and then twisted at angles $\theta$ forming Moir\'e superlattices. The…
Two-dimensional (2D) layered magnets, such as iron chalcogenides, have emerged these years as a new family of unconventional superconductor and provided the key insights to understand the phonon-electron interaction and pairing mechanism.…
Experimental investigations of the phase transition in GeTe provide contradictory conclusions regarding the nature of the phase transition. Considering growing interest in technological applications of GeTe, settling these disputes is of…
Following the idea that hydrogen-rich compounds might be high-T$_c$ superconductors at high pressures, and the very recent breakthrough in predicting and synthesizing hydrogen sulfide with record-high T$_c$ = 203 K, ab initio evolutionary…
The high-pressure behavior of two Mn-based honeycomb-structured magnetoelectric materials, Mn4Nb2O9 (MNO) and Mn4Ta2O9 (MTO), was investigated using Raman spectroscopy, synchrotron x-ray diffraction, and density functional theory (DFT)…
Silver fulminate (AgCNO) is a primary explosive, which exists in two polymorphic phases namely orthorhombic (\emph{Cmcm}) and trigonal (\emph{R$\bar{3}$}) forms at ambient conditions. In the present study, we have investigated the effect of…
The layered transition metal dichalcogenide, TaSe2, exhibits rich electronic phenomena across its polymorphs, 1T, 2H, and 3R, largely driven by differences in atomic coordination and c-axis stacking. In the 1T phase, octahedral coordination…
Recently, superconductivity with a $T_c$ up to 78 K has been reported in bulk samples of the bilayer nickelate La$_3$Ni$_2$O$_7$ at pressures above 14 GPa. Important theoretical tasks are the formulation of relevant low-energy models and…
Transition metal monochalcogenides comprise a class of two-dimensional materials with electronic band gaps that are highly sensitive to material thickness and chemical composition. Here, we explore the tunability of the electronic…
We report a high-pressure study of tetragonal scheelite-type CaMoO4 up to 29 GPa. In order to characterize its high-pressure behavior, we have combined Raman and optical-absorption measurements with density-functional theory calculations.…
TaAs as one of the experimentally discovered topological Weyl semimetal has attracted intense interests recently. The ambient TaAs has two types of Weyl nodes which are not on the same energy level. As an effective way to tune lattice…
Disordering of solids typically leads to amorphization, but polymorph transitions, facilitated by favorable atomic rearrangements, may temporarily help to maintain long-range periodicity in the solid state. In far-from-equilibrium…