Related papers: First-principles high pressure studies on group-14…

Through machine learning force field accelerated structure search combined with first-principles calculations, we have studied the structures of new C-N compounds with different stoichiometric ratios, and found twelve new superhard C-N…

In this article, a brief introduction is first given on infrared studies of materials at high pressures using a diamond anvil cell. Then, our recent results of high-pressure infrared studies are described for Mg$_2$Si, InAs, and InSb. For…

The structural properties under hydrostatic pressure up to 3 GPa of the layered rare earth carbide halide superconductor Y2C2I2 are studied by neutron powder diffraction at room temperature. The compressibilities are anisotropic, such that…

Because of its novel physical properties, two-dimensional materials have attracted great attention. From first-principle calculations and vibration frequenceis analysis, we predict a new family of two-dimensional materials based on the idea…

The nitride semiconductor materials GaN, AlN, and InN, and their alloys and heterostructures have been investigated extensively in the last 3 decades, leading to several technologically successful photonic and electronic devices. Just over…

Uranium manganese germanide, UMn2Ge2, crystallizes in body-centered tetragonal ThCr2Si2 structure with space group I4/mmm, a = 3.993A and c = 10.809A under ambient conditions. Energy dispersive X-ray diffraction was used to study the…

Transition metal nitrides are a fascinating class of hard coating material that provide an excellent platform for investigating superconductivity and fundamental electron phonon interactions. In this work the structural morphological and…

Pressure is a unique tuning parameter for probing the properties of materials and has been particularly useful for studies of electronic materials such as high-temperature cuprate superconductors. Here we report the effects of…

We perform a systematic \textit{ab initio} density functional study of the superconductivity, electronic and phononic band structures, electron-phonon coupling and elastic constants of all four possible structures of niobium nitride…

Search of materials with C-N composition hold a great promise in creating materials which would rival diamond in hardness due to the very strong and relatively low-ionic C-N bond. Early experimental and theoretical works on C-N compounds…

The high-pressure structural behaviour of the fluoroperovskite KMgF_3 is investigated by theory and experiment. Density functional calculations were performed within the local density approximation and the generalized gradient approximation…

Beta-PtO2 is a useful transition metal dioxide, but its fundamental thermodynamic and elastic properties remain unexplored. Using first-principles calculations, we systematically studied the structure, phonon, thermodynamic and elastic…

High-pressure (HP) synthesis and sintering are promising methods for manufacturing of the bulk MgB2 superconductive material. The available high-pressure apparatuses with 100 cm3 working volume can allow us to use the bulk MgB2 for…

The structural, elastic, and electronic properties of ReN$_{2}$ are investigated by first-principles calculations with density functional theory. The obtained orthorhombic $Pbcn$ structure is energetically the most stable structure at…

The high-pressure behavior of silicon telluride (Si2Te3), a two-dimensional (2D) layered material, was investigated using synchrotron X-ray powder diffraction in a diamond anvil cell to 11.5 GPa coupled with first-principles theory. Si2Te3…

Very recently, NiTe2 has been reported to be a type II Dirac semimetal with Dirac nodes near the Fermi surface. Furthermore, it is unveiled that NiTe2 presents the Hall Effect, which is ascribed to orbital magnetoresistance. The physical…

The recent discovery of superconductivity in Sr-doped NdNiO$_2$, with a critical temperature of $10-15$ K suggests the possibility of a new family of nickel-based high-temperature superconductors (HTS). NdNiO$_{2}$ is the $n=\infty$ member…

This study explores the pressure evolution of the double perovskite Ba$_2$NiTeO$_6$ by employing experimental and computational techniques. For the study of structural and vibrational properties, synchrotron X-ray diffraction (XRD) and…

Electronic states under pressure exhibit unconventional spin and charge dynamics that provide a powerful route to uncover exotic phases in quantum materials. Here, we present the structural, magnetic, and electronic evolution of…

The AM2Pn2 (A= Ca, Sr, Ba, Yb, Mg; M= Mn, Zn, Cd, Mg; and Pn=N, P, As, Sb, Bi) family of Zintl phases has been known as thermoelectric materials and has recently gained much attention for highly promising materials for solar absorbers in…