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Non-metal nitrides are an exciting field of chemistry, featuring a significant number of compounds that can possess outstanding material properties. This characteristic relies on maximizing the number of strong covalent bonds, with…
The cubic antifluorite structure comprises a face-centered cubic sublattice of anions with cations on the tetrahedral sites. The voids in the antifluorite structure that are crucial for superionicity in Li2O might also act as atomic traps.…
Motivated by advances in hydrogen-rich superconductors in the past decades, we conducted variable-composition structural searches in Mo-H binary system at high pressure. A new composition-pressure phase diagram of thermodynamically stable…
In the last five years a large number of new high-temperature superconductors have been predicted and experimentally discovered among hydrogen-rich crystals, at pressures which are way too high to meet any practical application. In this…
Mg$_2$IrH$_6$ is a metastable complex metal hydride with a predicted superconducting transition temperature as high as 170 K at ambient pressure. Following the synthesis of isomorphic, insulating Mg$_2$IrH$_5$ at low pressure,…
Niobium polyhydride was synthesized at high pressure and high temperature conditions by using diamond anvil cell combined with in situ high pressure laser heating techniques. High pressure electric transport experiments demonstrate that…
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…
High-strength steel is a structural metal crucial for load-bearing components yet is known to be highly susceptible to hydrogen embrittlement (HE). Vanadium (V) and niobium (Nb) containing precipitated carbides introduce strong hydrogen…
Ammonium DiNitramide (ADN) is one of the most promising green energetic oxidizers for future rocket propellant formulations. In the present work, we report a detailed theoretical study on structural, elastic, and vibrational properties of…
First-principles calculations through a FLAPW-GGA method for six possible polymorphs of ruthenium mononitride RuN with various atomic coordination numbers CNs: cubic zinc blende (ZB) and cooperite PtS-like structures with CNs = 4; cubic…
Hydrides are considered to be one of the most promising families of compounds for achieving high temperature superconductivity. However, there are very few experimental reports of ambient-pressure hydride superconductivity, and the…
Recently it was discovered that, under elevated pressures, MoB$_2$ exhibits superconductivity at a critical temperature, $T_c$, as high as 32 K. The superconductivity appears to develop following a pressure-induced structural transition…
We predicted a new ternary hydride Li$_2$SiH$_6$ at high pressures. A systematic structure search in Li$_2$SiH$_6$ compound reveals novel stable phases with intriguing electronic and phonon properties. It is found that Li$_2$SiH$_6$ is…
The family of binary compounds composed of magnesium and silicon is rather rich. In addition to the well-known magnesium silicide Mg$_2$Si, other compounds, including MgSi$_2$, Mg$_4$Si$_7$, Mg$_5$Si$_6$, MgSi, and Mg$_9$Si$_5$, have also…
We report on the synthesis of new nitride-based compound by using annealing of AlN heteroepitaxial layers under a Si-atmosphere at temperatures between 1350$^\circ$C and 1550$^\circ$C. The structure and stoichiometry of this compound are…
A high-throughput screening based on first-principles calculations was performed to search for new ternary inorganic electrides. From the available materials database, we identified three new thermodynamically stable materials…
Wurtzite Boron Nitride ($w$BN) is a wide band gap BN polymorph with peculiar mechanical properties (hardness and stiffness). After its first synthesis in 1963 as a transformation of hexagonal BN ($h$BN) under high temperature and pressure…
Recently, superhydrides have been computationally identified and subsequently synthesized with a variety of metals at very high pressures. In this work, we evaluate the possibility of synthesizing superhydrides by uniquely combining…
Rhenium diboride is a recently recognized ultra-incompressible superhard material. Here we report the electronic (e), phonon (p), e-p coupling and thermal properties of ReB$_2$ from first-principles density-functional theory (DFT)…
A layered rhombohedral polymorph of indium (III) triiodide is synthesized at high pressure and temperature. The unit cell symmetry and approximate dimensions are determined by single crystal X-ray diffraction. Its R-3 crystal structure,…