Related papers: Exotic stable calcium carbides: theory and experim…
Vanadium sesquioxide, V2O3, is a prototypical metal-to-insulator system where, in temperature-dependent studies, the transition always coincides with a corundum-to-monoclinic structural transition. As a function of pressure, V2O3 follows…
We present a theoretical study of solid carbon dioxide up to 50GPa and 1500K using first-principles calculations. In this pressure-temperature range, interpretations of recent experiments have suggested the existence of CO2 phases which are…
We present a comparative study of the high-pressure behaviours of the nuclear waste immobilisation materials zirconolite-2M, -4M, -3O, and -3T. The materials are studied under high-pressure conditions using synchrotron powder X-ray…
Samarium hydrides, belonging to the broad class of lanthanide polyhydrides, have yet to be experimentally tested at high pressure. In this study, we use random structure searches to explore multiple possible stoichiometries and propose…
Recent experimental results on two hcp phases of barium under high pressure show interesting variation of the lattice parameters. They are here interpreted in terms of electronic structure calculation by using the LMTO method and…
The high-pressure II-III phase transition in solid hydrogen is investigated using the random phase approximation and diffusion Monte Carlo. Good agreement between the methods is found confirming that an accurate treatment of exchange and…
Phase stability of various phases of MX (M = Ti, Zr; X = C, N) at equilibrium and under pressure is examined based on first-principles calculations of the electronic and phonon structures. The results reveal that all B1 (NaCl-type) MX…
The structural characterization and electrical transport measurements at ambient and applied pressures of the compounds of the La(Ag1-xAux)Sb2 family are presented. Up to two charge density wave (CDW) transitions could be detected upon…
CrAs was firstly observed possessing the bulk superconductivity (Tc~2 K) under high pressure (0.8 GPa) in the very recent work (Wei Wu, et al. Nature Communications 5, 5508 (2014)). To explore the correlation between the structure and the…
The spontaneous genesis of hydrocarbons which comprise natural petroleum have been analyzed by chemical thermodynamic stability theory. The constraints imposed upon chemical evolution by the second law of thermodynamics are briefly…
Equilibrium relationships involving solids are based on bulk thermodynamic properties that concern ideal crystals of infinite size. However, real processes towards equilibrium imply development of finite molecular-scale entities. The…
MAB phases (MABs) are atomically-thin laminates of ceramic/metallic-like layers, having made a breakthrough in the development of 2D materials. Though theoretically offering a vast chemical and phase space, relatively few MABs have yet been…
The recent report of pressure-induced structure transition and signature of superconductivity with Tc = 80 K above 14 GPa in the La3Ni2O7 crystals has garnered considerable attention. To further elaborate this discovery, we carried out…
A comparative computational study of stability of candidate structures for an as yet unknown silver dichloride AgCl2 is presented. It is found that all considered candidates have a negative enthalpy of formation, but are unstable towards…
A multitude of observed boron-based materials have outstanding superconducting, mechanical, and refractory properties. Yet, the structure, the composition, and the very existence of some reported metal boride (M-B) compounds have been a…
When pressurized, the heavy fermion compound CeNiC$_2$ reveals a rich electronic phase diagram and shows unconventional superconductivity with a transition temperature $T_c$ $\sim$ 3.7 K, the highest among Ce-based heavy fermion…
Experimental progress finally reached the metallic solid hydrogen phase, which was predicted by Wigner and Huntington over 80 years ago. However, the different structures in the phase diagram are still been debated due to the difficulty of…
In situ high pressure XRD diffraction and Raman spectroscopy have been performed on 12 nm CeO2 nanoparticles. Surprisingly, under quasihydrostatic condition, 12 nm CeO2 nanoparticles maintain the fluorite-type structure in the whole…
We report the first observation of a pressure-induced breakdown of the 3D-DSM state in Cd3As2, evidenced by a series of in-situ high-pressure synchrotron X-ray diffraction (XRD) and single crystal transport measurements. We find that Cd3As2…
Silicon carbide has excellent physical properties, such as high stability, thermal conductivity, and mechanical strength. It has been widely used in high-power devices, catalysis, material processing, and other fields and is of great…