Related papers: Potential super-hard Osmium di-nitride with fluori…
We calculate the structural and electronic properties of OsB2 using density functional theory with or without taking into account spin-orbit (SO) interaction. Our results show that the bulk modulus with and without SO interaction are 364…
Recently, osmium diboride (OsB2) has attracted considerable attention as an incompressible and hard material. We investigate the structural property, elastic constants, and electronic structure of orthorhombic OsB2 by the first-principles…
The search for ultra hard materials is inevitable in high pressure device applications. Nitrides of group-14 elements have been foreseen as potential candidates in replacing existing hard materials. In a recent experiment, pyrite structures…
We have performed first-principles evolutionary searches for all stable titanium nitrides and have found, in addition to the well-known rocksalt-type TiN, new ground states Ti$_3$N$_2$, Ti$_4$N$_3$, Ti$_6$N$_5$ at atmospheric pressure, and…
A first-principles investigation of the electron-phonon interaction in the recently synthesized osmium dinitride (OsN$_2$) compound predicts that the material is a superconductor. Superconductivity in OsN$_2$ would originate from the…
We present a detailed quantum mechanical non empirical DFT investigation of the energy-optimized geometries, phase stabilities and electronic properties of bulk Pt3N, PtN and PtN2 in a set of twenty different crystal structures. Structural…
The dinitrides CN2, SiN2, and GeN2 in assumed pyrite-type structures are studied by means of density functional theory using both ultrasoft pseudopotentials and the augmented spherical wave (ASW) method. The former two materials constitute…
The mechanical properties, electronic structure and phonon dispersion of ground state ThO$_{2}$ as well as the structure behavior up to 240 GPa are studied by using first-principles density-functional theory. Our calculated elastic…
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…
Nitrides, carbides and borides of transition metals are an attractive class of hard materials. Our recent preliminary explorations of the binary chemical compounds indicated that chromium-based materials are among the hardest transition…
We investigate the high-pressure behaviour of beryllium, magnesium and calcium difluorides using ab initio random structure searching and density functional theory (DFT) calculations, over the pressure range 0-70 GPa. Beryllium fluoride…
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…
First principle DFT simulations are employed to study structural and mechanical properties of orthorhombic B12-based metal carbide-borides. The simulations predict the existence of Ca- and Sr- based phases with the structure similar to that…
In the present work, the atomic and the electronic structures of Au3N, AuN and AuN2 are investigated using first-principles density-functional theory (DFT). We studied cohesive energy vs. volume data for a wide range of possible structures…
We use in-situ high pressure angle dispersive x-ray diffraction measurements to determine the equation of state of cubic tin nitride Sn3N4 under pressure up to about 26 GPa. While we find no evidence for any structural phase transition, our…
The elastic, thermodynamic, and electronic properties of fluorite RuO_2 under high pressure are investigated by plane-wave pseudopotential density functional theory. The optimized lattice parameters, elastic constants, bulk modulus, and…
Understanding the complexities of electronic and magnetic ground states in solids is one of the main goals of solid-state physics. Materials with the canonical ThCr$_2$Si$_2$-type structure have proved particularly fruitful in this regards,…
A new class of tetragonally symmetric 2D octagonal family of monolayers (o-MLs) has emerged recently and demands understanding at the fundamental level. o-MLs of metal nitride and carbide family (BN, AlN, GaN, GeC, SiC) along with C and BP…
We report the physical properties and electronic structure calculations of a layered chromium oxypnictide, Sr$_2$Cr$_3$As$_2$O$_2$, which crystallizes in a Sr$_2$Mn$_3$As$_2$O$_2$-type structure containing both CrO$_2$ planes and…
The elastic properties of the $B_1$-structured transition-metal nitrides and their carbide counterparts are studied using the {\it ab initio\} density functional perturbation theory. The linear response results of elastic constants are in…