Related papers: First principles evaluation of phase stability in …
One of the key issues in the physics of topological insulators is whether the topologically non-trivial properties survive at finite temperatures and, if so, whether they disappear only at the temperature of topological gap closing. Here,…
Thermodynamic theory is developed for the ferroelectric phase transition of an ultrathin film in equilibrium with a chemical environment that supplies ionic species to compensate its surface. Equations of state and free energy expressions…
Heusler compounds form a numerous class of intermetallics, which include two families of compositions ABC and AB2C, usually referred to as half- and full-Heusler compounds, respectively. Given their tunable electronic properties, made…
All high-temperature phases of the known N=4 superstrings in five dimensions can be described by the universal thermal potential of an effective four-dimensional supergravity. This theory, in addition to three moduli s, t, u, contains…
We apply the thermodynamic Bethe Ansatz to investigate the high energy behaviour of a class of scattering matrices which have recently been proposed to describe the Homogeneous sine-Gordon models related to simply laced Lie algebras. A…
The theoretical model proposed by Einstein to describe the phononic specific heat of solids as a function of temperature consists the very first application of the concept of energy quantization to describe the physical properties of a real…
The energy spectrum, spectral density and phase diagrams have been obtained for two-sublattice hard-core boson model in frames of random phase approximation approach. Reconstruction of boson spectrum at the change of temperature, chemical…
We have applied a shell model potential developed by fitting first principle results to describe the behavior of the relaxor-ferroelectric PMN-xPT as function of concentration. The solid solution exhibits three regions with different…
The thermodynamics properties of the wurtzite and zinc-blende \InGaN alloys are calculated using first-principles density-functional calculations. Special quasi-random structures are used to describe the disordered alloys, for $x= 1/4,…
Lie symmetry method is applied to find analytic solutions of initial-boundary-value problems of transient conduction in semi-infinite solid with constant surface temperature or constant heat flux condition. The solutions are obtained in a…
Ordered phases of matter, such as solids, ferromagnets, superfluids, or quantum topological order, typically only exist at low temperatures. Despite this conventional wisdom, we present explicit local models in which all such phases persist…
The simplest statistical-mechanical model of crystalline formation (or alloy formation) that includes electronic degrees of freedom is solved exactly in the limit of large spatial dimensions and infinite interaction strength. The solutions…
Unstable particles rarely feature in conjunction with integrability in 1+1D quantum field theory. However, the family of homogenous sine-Gordon models provides a rare example where both stable and unstable bound states are present in the…
The thermodynamic properties of an ideal bosonic system composed of particles and antiparticles at finite temperatures are examined within the framework of a scalar field model. It is assumed that particle-antiparticle pair creation occurs;…
We have carried out a first principles study of the elastic properties and electronic structure for two room-temperature stable Pt silicide phases, tetragonal alpha-Pt_2Si and orthorhombic PtSi. We have calculated all of the equilibrium…
The binary Re$_{1-x}$Mo$_x$ alloys, known to cover the full range of solid solutions, were successfully synthesized and their crystal structures and physical properties investigated via powder x-ray diffraction, electrical resistivity,…
The thermodynamical stability of ${\rm Al(BH_4)_3}$ has been investigated using first-principles calculations based on density functional theory. The heats of formation are obtained to be -132 and $-131 {\rm kJ/mol}$ without the zero-point…
The ground states of the one-dimensional Falicov-Kimball model are investigated in the small-coupling limit, using nearly degenerate perturbation theory. For rational electron and ion densities, respectively equal to $\frac{p}{q}$,…
A first-principles-derived approach is developed to study finite-temperature properties of PbZr{1-x}Ti{x}O3 (PZT) solid solutions near the morphotropic phase boundary (MPB). Structural and piezoelectric predictions are in excellent…
We describe implementation and analysis of a first-principles theory, derived in an earlier work, for the leading terms in an expansion of a Gibbs free energy of a multi-component alloy in terms of order parameters that characterize…