Related papers: Low temperature phase of AuSn$_{4}$ induced by the…
We investigate the van der Waals interactions in solid molecular hydrogen structures. We calculate enthalpy and the Gibbs free energy to obtain zero and finite temperature phase diagrams, respectively. We employ density functional theory…
Optically active spin defects in van der Waals (vdW) materials have recently emerged as versatile quantum sensors, enabling applications from nanoscale magnetic field detection to the exploration of novel quantum phenomena in condensed…
Search for one dimensional (1D) van der Waals materials has become an urgent need to meet the demand as building blocks for high performance, miniaturized, lightweight device applications. Polyyne, a 1D atomic chain of carbon is the…
Structural stability and vibrational properties of KN$_3$ have been studied under pressure using the first principles calculations based on the density functional theory (DFT) as well as with semi empirical dispersion correction to the DFT…
We report a detailed first principles study on the structural, elastic, vibrational and thermodynamic properties of layered structure energetic alkali metal azides KN$_3$ and RbN$_3$. All the calculations were carried out by means of plane…
The existence of a charge density wave (CDW) in transition metal dichalcogenide CuS$_2$ has remained undetermined since its first experimental synthesis nearly 50 years ago. Despite conflicting experimental literature regarding its low…
In the quest for stable 2D arsenic phases, four different structures have been recently claimed to be stable. We show that, due to phonon contributions, the relative stability of those structures differs from previous reports and depends…
Spin-polarized DFT has been used to perform a comprehensive study of the geometric structures and electronic properties for isolated M4X4 nano-clusters between their two stable isomers - a planar rhombus-like 2D structure and a cubane-like…
Extensive inelastic neutron scattering measurements of phonons on a single crystal of CaFe2As2 allowed us to establish a fairly complete picture of phonon dispersions in the main symmetry directions. The phonon spectra were also calculated…
The structure of liquid water at ambient conditions is studied in ab initio molecular dynamics simulations using van der Waals (vdW) density-functional theory, i.e. using the new exchange-correlation functionals optPBE-vdW and vdW-DF2.…
EuAl$_4$ is a rare earth intermetallic in which competing itinerant and/or indirect exchange mechanisms give rise to a complex magnetic phase diagram, including a centrosymmetric skyrmion lattice. These phenomena arise not in the tetragonal…
Collective phenomena in solids can be sensitive to the dimensionality of the system; a case of special interest is VSe2, which shows a (r7 x r3) charge density wave (CDW) in the single layer with the three-fold symmetry in the normal phase…
One account of two-dimensional (2D) structural transformations in 2D ferroelectrics predicts an evolution from a structure with Pnm2$_1$ symmetry into a structure with square P4/nmm symmetry and is consistent with experimental evidence,…
Charge density waves (CDWs) in two-dimensional (2D) materials have been a major focus of research in condensed matter physics for several decades due to their potential for quantum-based technologies. In particular, CDWs can induce a…
The structural and elastic properties of orthorhombic black phosphorus have been investigated using first-principles calculations based on density functional theory. The structural parameters have been calculated using the local density…
Using an {\it ab initio} approach, we report a phonon soft mode in the tetragonal structure described by the space group $I4_{1}22$ of the $1$ K $5d$ superconductor Cd$_2$Re$_2$O$_7$. It induces an orthorhombic distortion to a crystal…
Surface-induced symmetry breaking in quantum materials can stabilize exotic electronic phases distinct from those in the bulk, yet its momentum-space manifestations remain elusive due to domain-averaging effects. Here, using angle-resolved…
We report the anomalous charge density wave (CDW) state evolution and dome-like superconductivity (SC) in CuIr2Te4-xSex series. Room temperature powder X ray-diffraction (PXRD) results indicate that CuIr2Te4-xSex compounds retain the same…
Using density functional theory calculations, many researchers have predicted that various tungsten-nitride compounds WN$_x$ ($x$ > 1) will be "ultra-compressible" or "superhard", $i.e.$ as hard as or harder than diamond. These compounds…
van der Waals stacking of two-dimensional (2D) materials offers a powerful platform for engineering material interfaces with tailored electronic and optical properties. While most van der Waals multilayers have featured inorganic…