Related papers: Phonon and Elastic Instabilities in MoC and MoN
The pressure-induced transformation of diatomic nitrogen into non-molecular polymeric phases may produce potentially useful high-energy-density materials. We combine first-principles calculations with structure searching to predict a new…
A new two-dimensional material { Mg2B4C2, belonging to the family of the conventional superconductor MgB2, is theoretically predicted to exhibit superconductivity with critical temperature Tc estimated in the 47-48 K range (predicted using…
The stability of atomic intercalated boron nitride K4 crystal structures, XBN (X=H, Li, Be, B, C, N, O, F, Na, Mg, Al, Si, P, S, Cl, K, Ca, Ga, Ge, As, Se, Br, Rb or Sr) is evaluated by the geometric optimization and frozen phonon…
We have measured the room-temperature phonon spectrum of Mo-stabilized $\gamma-$U. The dispersion curves show unusual softening near the H point, q=[1/2,1/2,1/2], which may derive from the metastability of the $\gamma-$U phase or from…
In the pursuit of advanced ceramic materials with exceptional irradiation-resistance and high-temperature tolerance for nuclear applications, compositionally complex carbides (CCCs) have emerged as a highly promising class of candidate…
The electronic structure and phonon dispersion of XS$_2$ with X = Co, Tc, Ti, Ru, Nb, and Rh in the monolayer MoS$_2$ structure with trigonal-prismatic coordination are studied from first principles. Although each XS$_2$ is dynamically…
Boron-rich lithium borocarbides are promising candidates for phonon-mediated high-temperature superconductors due to their metallic $\sigma$-bonding electrons. Here, we use the cluster expansion method to identify energetically stable…
Noting the structural relationships between phases of carbon and boron carbide with phases of boron nitride and boron subnitride, we investigate their mutual solubilities using a combination of first principles total energies supplemented…
Experimental phonon imaging in diamond anvils cell is demonstrated to be an adequate tool to extract the complete set of elastic constants of single-crystalline silicon up to the ZB$\rightarrow \beta-$Sn transition (10 GPa). Contrary to…
On the basis of ab-initio pseudopotential calculations, we study structural, magnetic, dynamical, and mechanical properties of the hypothetical CaC ionic compound in the rock-salt (RS), B2, zinc-blende (ZB), wurtzite (WZ), NiAs (NA),…
In this work, we present a comparative first principles study of mechanical properties, electronic structure, phonon dispersion relation, electron-phonon coupling and magnetism in three isostructural superconductors, namely, ThFeAsN,…
Nematic order is ubiquitous in liquid crystals and is characterized by a rotational symmetry breaking in an otherwise uniform liquid. Recently a similar phenomenon has been observed in some electronic phases of quantum materials related to…
Superlattice architecture represents an effective strategy to improve performance of hard protective coatings. Our model system, MoN/TaN, combines materials well-known for their high ductility as well as a strong driving force for…
Cuprates are promising candidates for study in developing higher temperature superconductors. A thorough understanding of a material's phonon modes enables further investigation of its emergent properties, however, no complete reference of…
Electron-phonon interaction is of central importance for the electrical and heat transport properties of metals, and is directly responsible for charge-density-waves or (conventional) superconducting instabilities. The direct observation of…
We have observed a softening of phonons and a structural phase transition in a superconducting Ba0.59K0.41BiO3 (Tc = 31 K) single crystal using elastic and inelastic neutron scattering measurements. The soft phonon occurs for the [111]…
Near-extremal black membranes with topological (baryonic) $U(1)_B$ charge of M-theory compactified on the coset space $M^{1,1,0}$ are stable. $M^{1,1,0}$ coset is a ${\mathbb Z}_2$-invariant truncation of a larger $Q^{1,1,1}$ coset, with…
Prediction of high-$T_{\rm{c}}$ superconductivity in hole-doped Li$_x$BC two decades ago has brought about an extensive effort to synthesize new materials with honeycomb B-C layers, but the thermodynamic stability of Li-B-C compounds…
The physical properties and structural evolution of the 122-type solid solution BaNi2(Ge1-xPx)2 are reported. The in-plane X-X (X = Ge1-xPx) dimer formation present in the end member BaNi2Ge2, which results in a structural transition to…
The properties of crystals consisting of several components can be widely tuned. Often solid solutions are produced, where substitutional or interstitional disorder determines the crystal thermodynamic and mechanical properties. The…