Related papers: Computational Search for Novel Hard Chromium-Based…
A recent experimental study reported the successful synthesis of an orthorhombic FeB4 with a high hardness of 62 GPa, which has reignited extensive interests on whether transition metal borides (TRBs) compounds will become superhard…
Carbon monoxide and nitrogen are among the potentially interesting high-energy density materials. However, in spite of the physical similarities of the molecules, they behave very differently at high pressures. Using density functional…
Group I/II materials exhibit unexpected structural phase transitions at high pressures, providing potential insight into the origins of elemental superconductivity. We present here a computational study of elemental barium and binary…
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…
Over the past decade, a combination of crystal structure prediction techniques and experimental synthetic work has thoroughly explored the phase diagrams of binary hydrides under pressure. The fruitfulness of this dual approach is…
With the motivation of searching for new superconductors in the Mg-B system, we performed ab initio evolutionary searches for all the stable compounds in this binary system in the pressure range of 0-200 GPa. We found previously unknown,…
Chromium-based materials with complex lattice geometries provide an important platform for investigating correlated electronic and magnetic states. However, Cr-based compounds with unusual crystal geometries are still rarely reported. Here,…
Numerous experiments showed that on cold compression graphite transforms into a new superhard and transparent allotrope. Several structures with different topologies have been proposed for this phase. While experimental data are consistent…
Using first-principles variable-composition evolutionary methodology, we explored the high-pressure structures of beryllium hydrides between 0 and 400 GPa. We found that BeH$_2$ remains the only stable compound in this pressure range. The…
Uranium nitrides have been the subject of intense research owing to their potential applications as advanced nuclear fuels. However, the phase diagram of the U-N system at low temperature and high pressure still remains unclear. In this…
Using density functional theory calculations, many researchers have predicted that various tungsten-nitride compounds WN$_x$ ($x$ > 1) will be "ultra-compressible" or "superhard", $i.e.$ as hard as or harder than diamond. These compounds…
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…
The low-pressure stabilization of superconducting hydrides with high critical temperatures ($T_c$s) remains a significant challenge, and experimentally verified superconducting hydrides are generally constrained to a limited number of…
We present an ab-initio study of boron nitride as well as carbon allotropes. Their relative thermodynamic stabilities and structural phase transitions from low- to high-density phases are investigated. Pressure-temperature phase diagrams…
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…
Carbon based two-dimensional (2D) materials with honeycomb lattices, like graphene, polyaniline carbon-nitride (C$_3$N) and boron-carbide (BC$_3$) exhibit exceptional physical properties. On this basis, we propose two novel graphene-like…
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…
New hard magnetic materials with zero or low rare earth content are in demand due to the high prices of the rare earth metals. Among the candidates for such materials, we consider MnB, FeB and their alloys, because previous experiments…
We present a theory of the magnetic rare-earth nickel boride-carbides (RENi$_2$B$_2$C, RE=Ho, Er, Tm). Large total angular momentum allows one to employ semiclassical approximation and reduce the problem to the four-positional clock model.…
Chromium-based nitrides are used in hard, resilient coatings, and show promise for thermoelectric applications due to their combination of structural, thermal, and electronic properties. Here, we investigated the electronic structures and…