Related papers: Sodium Pentazolate: a Nitrogen Rich High Energy De…
The energy landscape of helium-nitrogen mixtures is explored by ab initio evolutionary searches, which predicted several stable helium-nitrogen compounds in the pressure range from 25 to 100 GPa. In particular, the monoclinic structure of…
Hydrogen is a promising alternative energy carrier that can potentially facilitate the transition from fossil fuels to sources of clean energy because of its prominent advantages such as high energy density (142 MJ per kg), great variety of…
We theoretically investigate Sn(II) phosphates as optoelectronic materials using first principles calculations. We focus on known prototype materials Sn$_n$P$_2$O$_{5+n}$ (n=2, 3, 4, 5) and a previously unreported compound, SnP$_2$O$_6$…
The use of pressure to obtain new materials that can be recovered under ambient conditions is a central problem in high-pressure physics. Despite decades of research, this goal has only been achieved in the laboratory for a few notable…
The planar hexagonal phase of ZnO, known as h-ZnO, g-ZnO, {\alpha}-ZnO, the Bk structure, the 5-5 phase, the {\alpha}-BN phase, etc., has P63/mmc symmetry and is implicated in ferroelectric switching mechanisms for wurtzite-ZnO. It is…
We elucidate the thermodynamics of sodium (Na) intercalation into the sodium super-ionic conductor (NaSICON)-type electrode, Na$_x$V$_2$(PO$_4$)$_3$, for promising Na-ion batteries with high-power density. This is the first report of a…
It has been suggested that hydrogen may metallise at lower pressures if it is ``precompressed''. Here we introduce a search strategy for predicting high-pressure structures and apply it to silane using first-principles electronic structure…
Silicate frameworks exhibit diverse structural responses under extreme conditions, which are strongly influenced by hydration. Here, we present a comparative high-pressure synchrotron X-ray diffraction study of Na2ZrSi2O7 and its hydrated…
The existence of a new two dimensional CN2 structure was predicted using ab-initio molecular dynamics (AIMD) and density-functional theory calculations. It consists tetragonal and hexagonal rings with C-N and N-N bonds arranged in a…
The pressure-induced metallic states of light elements attract significant attention, because of potential applications as high-temperature superconductor and high-energy-density material, especially for hydrogen and nitrogen1-10. Several…
We use the density functional perturbation theory to determine for the first time the pressure evolution of the Raman intensities for a mineral, the two high-pressure structures of MgSiO3 perovskite and post-perovskite. At high pressures,…
X-ray diffraction, transmission electron microscopy, and magnetization measurements are employed to study the structural and magnetic properties of Mn-rich (Mn,Ga)As nanocrystals embedded in GaAs. These nanocomposites are obtained by…
Ab initio evolutionary structure searches coupled with quasiharmonic calculations predict that the insulating Na hP4 phase transitions to a novel P63/m phase between 200 GPa at 150 K, and 350 GPa at 1900 K. P63/m Na is a topological…
Heterostructures of wurtzite based devices have attracted great research interests since the tremendous success of GaN in light emitting diodes (LED) industry. Among the possible heterostructure material candidates, high quality GaN thin…
We report appearance of superconductivity at 5K in NdO0.5F0.5BiS2 and supplement the discovery [1] of the same in layered sulfide based ZrCuSiAs type compounds. The bulk polycrystalline compound is synthesized by conventional solid state…
The sodium rhodate NaRh2O4 was synthesized for the first time and characterized by neutron and x-ray diffraction studies, measurements of magnetic susceptibility, specific heat, electrical resistivity, and the Seebeck coefficient. NaRh2O4…
This study investigates the structural, mechanical, and electronic properties of novel two-dimensional (2D) pentaoctite (PO) monolayers composed of group-IV elements (PO-C, PO-Si, PO-Ge, and PO-Sn) using first-principles calculations.…
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…
Orthorhombic (space group: Pnma) Nb2P5 is a high-pressure phase that is quenchable to ambient pressure, which could viewed as the zigzag infinite P chain-inserted NbP2. We report herein the high-pressure crystal growth of Nb2P5 and the…
The simple alkali metal Na, that crystallizes in a body-centred cubic structure at ambient pressure, exhibits a wealth of complex phases at extreme conditions as found by experimental studies. The analysis of the mechanism of stabilization…