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Investigations of clathrate structures have gained a new impetus with the recent discovery of room-temperature superconductivity in metal hydrides. Here we report the finding, through density functional theory calculations, of a clathrate…
Here, we compare the stabilities of different III-V crystals configurations on stepped Si substrates, with or without anti-phase boundaries, for abrupt and compensated interfaces, using density functional theory. Thermodynamic stability of…
Sodium pentazolates NaN5 andNa2N5, new high energy density materials, are discovered during first principles crystal structure search for the compounds of varying amounts of elemental sodium and nitrogen. The pentazole anion N5- is…
The three-flavor crystalline color-superconducting (CCS) phase of quantum chromodynamics (QCD) is a candidate phase for the ground state of cold matter at moderate densities above the density of the deconfinement phase transition. Apart…
We show that new silicon crystalline phases, observed in the experiment with the laser-induced microexplosions inside silicon crystals (Rapp et al. // Nat. Commun. 6, 7555 (2015)), are all superstructures of a disordered high-symmetry phase…
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…
Chemical composition provides a powerful route to tune the electronic ground state of iron-based superconductors and other quantum materials, yet access to highly doped phases remains limited. Here we demonstrate that high-pressure thermal…
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…
Using density-functional-theory calculations, we have identified new stable configurations for tri-, tetra-, and penta-vacancies in silicon. These new configurations consist of combinations of a ring-hexavacancy with three, two, or one…
From crystal chemistry rationale and density functional DFT calculations, novel tetragonal carbon C5 is proposed as simplest ultrahard allotrope with mixed hybrid carbon hybridizations (sp2 - sp3). Novel pentacarbon is identified as…
Fast-cooling after sintering or annealing of BiFeO3-BaTiO3 mixed oxide ceramics yields core-shell structures that give excellent functional properties, but their precise phase assemblage and nanostructure remains an open question. By…
By replacing the alkali element in the newly discovered K2Mo3As3 superconductor, we successfully synthesized ternary molybdenum pnictides Rb2Mo3As3 and Cs2Mo3As3 through solid state reaction method. Powder X-ray diffraction analysis reveals…
Tailoring the chemical composition of a high entropy oxide (HEO) is a powerful approach to enhancing desirable material properties. However, the targeted synthesis of HEO materials is often hindered by competing stabilizing and…
Multi-principle element alloys have enormous potential, but their exploration suffers from the tremendously large range of configurations. In the last decade such alloys have been designed with a focus on random solid solutions. Here we…
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…
Fe and 2Si were co-deposited on Si (111) surface at 853 K. The formation of silicides was investigated by Mossbauer spectroscopy and electron microscopy. Depending on the thickness of the deposited films different phases were formed. At low…
Equiatomic TaNbHfZr and TaNbHfZrTi high-entropy alloys (HEAs) have been investigated for their phase stability, short-range clustering (SRC) type chemical ordering, other structural phenomena and and the effects on strengthening. Ab-initio…
The elemental two-dimensional (2D) materials such as graphene, silicene, germanene, and black phosphorus have attracted considerable attention due to their fascinating physical properties. Structurally they possess the honeycomb or…
The vast compositional and structural landscape of high-entropy oxides (HEOs) grants them a wide range of potentially valuable physicochemical properties. However, the elemental immiscibility and crystal complexity limit their controllable…
AB5 compounds (A = rare earth, B = transition metal) have been widely studied as anodes for Ni-MH applications. However, they have reached their technical limitations and the search for new promising materials with high capacity is…