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Hf substitution stabilizes the metastable body-centered cubic (bcc) $\alpha$-UH$3$ phase in uranium hydrides, enabling systematic measurements of its magnetic, thermodynamic, and transport properties. (UH$3$)${1-x}$Hf$x$ hydrides ($x =…
As an aid to the development of hydrogen separation membranes, we predict the temperature dependent phase diagrams using first principles calculations combined with thermodynamic principles. Our method models the phase diagram without…
The search and exploration of new materials not found in nature is one of modern trends in pure and applied chemistry. In the present work, we report on experimental and \textit{ab initio} density-functional study of the…
The realization of the stable structure of Heusler compounds and the study of different properties is an important step for their potential application in spintronics and magnetoelectronic devices. In this paper, using the plane-wave…
Despite the increasing importance of hafnium in numerous technological applications, experimental and computational data on its binary alloys is sparse. In particular, data is scant on those binary systems believed to be phase separating.…
Using density-functional ab initio calculations, we provide a revised phase diagram of (Ga$_{1-x}$In$_{x})_2$O$_3$. Three phases --monoclinic, hexagonal, cubic bixbyite-- compete for the ground state. In particular, in the $x$$\sim$0.5…
Hydrogen and lithium functionalization of two-dimensional (2D) materials offers a promising route to enhance electronic properties and induce superconductivity. Here, we employ first-principles calculations to explore the phase stability…
We report the results of the first-principles calculation on the intermediate compounds of LiBH$_4$. The stability of LiB$_3$H$_8$ and Li$_2$B$_n$H$_n (n=5-12)$ has been examined with the ultrasoft pseudopotential method based on the…
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…
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…
A new boron-rich ternary phase, Mg4Fe1.1B13.9, was discovered in the Mg-Fe-B-N quaternary system. This novel phase appears in the form of plate-like shaped crystals formed on the surface of Fe-substituted MgB2 during high-pressure,…
A quantum Monte Carlo approach, considering all the corrugation effects, was used to calculate the complete phase diagram of the second $^3$He layer adsorbed on graphite. We found that a first-layer triangular solid was in equilibrium with…
Using density-functional theory in combination with a thermodynamic formalism we calculate the relative stability of various structural models of the polar O-terminated (000-1)-O surface of ZnO. Model surfaces with different concentrations…
Hydrogen-rich compounds are important for understanding the dissociation of dense molecular hydrogen, as well as searching for room temperature Bardeen-Cooper-Schrieffer (BCS) superconductors. A recent high pressure experiment reported the…
We present a structural analysis of the substituted system (Ba$_{1-x}$Sr$_{x}$)CuSi$_{2}$O$_{6}$, which reveals a stable tetragonal crystal structure down to 1.5 K. We explore the structural details with lowtemperature neutron and…
Towards a resolution of the longstanding controversy regarding the existence of Cu-Li intermetallic compounds, we extensively investigate the phase stability of Cu-Li intermetallics with various possible stoichiometries at zero temperature…
Room-temperature superconductivity has been a long-standing goal for scientific progress and human development. Thermodynamic stability is a prerequisite for material synthesis and application. Here, we perform a combination of…
The unique three-phase coexistence of metastable B2-FeNi with stable L10-FeNi and L12-FeNi3 is discovered near edge dislocations in body-centered cubic Fe-Ni alloys using atomistic simulations. Stable nanoscale precipitate arrays, formed…
High-pressure polyhydrides are leading contenders for room temperature superconductivity. The next frontier lies in stabilizing them at ambient pressure, which would allow their practical applications. In this first-principles computational…
Ni-doped MoS$_2$ is a layered material with useful tribological, optoelectronic, and catalytic properties. Experiment and theory on doped MoS$_2$ has focused mostly on monolayers or finite particles: theoretical studies of bulk Ni-doped…