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U-based binary alloys have been widely adopted in fast nuclear reactors, but their stability under extreme conditions of high-pressure is almost unknown, mounting up to latent risk in applications. Here, possible ordered phases in U-Zr…
A thorough in situ characterization of materials at extreme conditions is challenging, and computational tools such as crystal structural search methods in combination with ab initio calculations are widely used to guide experiments by…
A brief overview on high-pressure synthesis of superhard and ultrahard materials is presented in this tutorial paper. Modern high-pressure chemistry represents a vast exciting area of research which can lead to new industrially important…
Based on crystal chemistry considerations and quantum density functional theory ground state calculations, rhombohedral rh-C3 and hexagonal h-C6 carbon allotropes are proposed and energetically calculated as new stable ultra-hard phases…
Inorganic electrides are a new class of compounds catering to the interest of scientists due to the multiple usages exhibited by interstitial electrons in the lattice. However, the influence of the shape and distribution of interstitial…
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…
Modern compound prediction methods can efficiently screen large numbers of crystal structure phases and direct the experimental search for new materials. One of the most challenging problems in alloy theory is the identification of stable…
Advances in theoretical calculations boosted the searches for high temperature superconductors, such as sulfur hydrides and rare-earth polyhydrides. However, the required extremely high pressures for stabilizing these superconductors…
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 high-pressure and high-temperature behaviors of sodium chloride (NaCl) have the fundamental and application significance to the high pressure physics and chemistry. To explore the reactivity of NaCl at high pressure and high…
Quantum materials can harbour hidden phases whose microscopic structures differ from conventional ordered states while reproducing their macroscopic signatures, making them easy to miss. Strontium titanate is a longstanding puzzle of this…
The study of superconductivity in compressed hydrides is of great interest due to measurements of high critical temperatures (Tc) in the vicinity of room temperature, beginning with the observations of LaH10 at 170-190 GPa. However, the…
Carbon is likely the most fascinating element of the periodic table because of the diversity of its allotropes stemming from its variable (sp, sp2, and sp3) bonding motifs. Exploration of new forms of carbon has been an eternal theme of…
Pressure can tune material's electronic properties and control its quantum state, making some systems present disconnected superconducting region as observed in iron chalcogenides and heavy fermion CeCu2Si2. For CaC6 superconductor (Tc of…
A metallic covalently bonded carbon allotrope is predicted via first principles calculations. It is composed of an $sp^3$ carbon framework that acts as a diamond anvil cell by constraining the distance between parallel cis-polyacetylene…
A new type of heavy transition metal carbide (TMC), Ru2C with a space group of p3 - m1(164) was synthesized experimentally at high pressurehigh temperature [J Phys. Condens. Matter. 2012 Sep 12; 24(36): 362202.] and it was consequently…
The vanadium-based kagome metals $A$V$_3$Sb$_5$ ($A$ = K, Rb, and Cs) host a superconducting ground state that coexists with an unconventional charge density wave (CDW). The CDW state exhibits experimental signatures of chirality,…
The discovery of the high temperature superconducting state in compounds of hydrogen, carbon and sulfur with the critical temperature (Tc) of 288 K at high pressure is an important milestone towards room-temperature superconductors. Here,…
In the search for MgB2-like phonon-mediated superconductors we have carried out a systematic density functional theory study of the Ca-B system, isoelectronic to Mg-B, at ambient and gigapascal pressures. A remarkable variety of candidate…
Search for new high-temperature superconductors and insight into their superconducting mechanism are of fundamental importance in condensed matter physics. The discovery of near-room temperature superconductivity at more than a million…