Related papers: Resolving the structure of TiBe$_{12}$
${\it Ab}$ ${\it initio}$ electronic structure calculations reveal that tetragonal distortion has a dramatic effect on the relative stability of the various magnetic structures (C-, A-, G-, A$'$-AFM, and FM) of FeRh giving rise to a wide…
Eumelanin is regarded to be an attractive candidate material for biomedical applications. Despite many theoretical studies exploring the structure of eumelanin, an exact mapping of the energetic landscape of the very large phase space of…
The stability and bonding of the ternary complex K$_2$PtCl$_6$ structure hydrides is discussed using first principles density functional calculations. The cohesion is dominated by ionic contributions, but ligand field effects are important,…
Structural and electronic properties of CaCu{3}Ti{4}O{12} have been calculated using density-functional theory within the local spin-density approximation. After an analysis of structural stability, zone-center optical phonon frequencies…
We have developed a simple model for the study of a cubic to tetragonal martensitic transition, under athermal conditions, in systems with a certain amount of disorder. We have performed numerical simulations that allow for a statistical…
In order to predict the stable and metastable phases of the bcc metals in the block of the Periodic Table defined by groups 5B to 6B and periods 4 to 6, as well as the structure dependence of their transport properties, we have performed…
Transition metal dichalcogenides (TMDs) constitute an intriguing platform for studying charge-ordered states including conventional and generalized Wigner crystals as well as Mott insulating states. In this work, we combine a phonon mode…
In computer simulations of dry foams and of epithelial tissues, vertex models are often used to describe the shape and motion of individual cells. Although these models have been widely adopted, relatively little is known about their basic…
We consider a periodic lattice structure in $d=2$ or $3$ dimensions with unit cell comprising $Z$ thin elastic members emanating from a similarly situated central node. A general theoretical approach provides an algebraic formula for the…
By means of molecular-dynamics simulations, temperature driven diffusionless structural phase transitions in equi- and nearly equiatomic ordered nickel-titanium alloys were investigated. For this purpose, a model potential from the…
We consider a partially hinged rectangular plate and its normal modes. There are two families of modes, longitudinal and torsional. We study the variation of the corresponding eigenvalues under domain deformations. We investigate the…
Density functional theory has been used to study the adsorption of molecular H2 on a graphene layer. Different adsorption sites on top of atoms, bonds and the center of carbon hexagons have been considered and compared. We conclude that the…
We use the density functional theory and lattice dynamics calculations to investigate the properties of potassium superoxide KO$_2$ in which spin, orbital, and lattice degrees of freedom are interrelated and determine the low-temperature…
We present an example counter to the widely-accepted concept on equilibrium states that "Any thermodynamic equilibrium state of two component systems is determined by specifying 4 thermodynamic variables that include at least 1 extensive…
Lattice parameter, electronic structure, mechanical and thermodynamic properties of ThN are systematically studied using the projector-augmented-wave method and the generalized gradient approximation based on the density functional theory.…
We construct families of fundamental, dipole, and tripole solitons in the fractional Schr\"{o}dinger equation (FSE)\ incorporating self-focusing cubic and defocusing quintic terms modulated by factors $\cos ^{2}x$ and $\sin^{2}x$,…
Based on a simple model for ordering of hexagons on square planar lattice, an attempt has been made to consider possible structure of C(_{60}) fullerite in its low temperature phase. It is shown that hexagons, imitating fullerens oriented…
In this note, we study deformations of quaternionic hyperbolic lattices in larger quaternionic hyperbolic spaces and prove local rigidity results. On the other hand, surface groups are shown to be more flexible in quaternionic hyperbolic…
The stability of ($R$, Zr)(Fe, Co, Ti)$_{12}$ with a ThMn$_{12}$ structure is investigated using first-principles calculations. We consider energetic competition with multiple phases that have the Th$_2$Zn$_{17}$ structure and the unary…
Cells exhibit qualitatively different behaviors on substrates with different rigidities. The fact that cells are more polarized on the stiffer substrate motivates us to construct a two-dimensional cell with the distribution of focal…