Related papers: Disordered Crystals from First Principles I: Quant…
Given the full shift over a countable state space on a countable amenable group, we develop its thermodynamic formalism. First, we introduce the concept of pressure and, using tiling techniques, prove its existence and further properties…
The persistent problem posed by the glass transition is to develop a general atomic level description of a solidification process that is not associated with any change in the symmetry of the atomic structure. The answer proposed in this…
The specific heat and thermodynamics of ${\rm Fe}_2{\rm P}$ single-crystals around the first order paramagnetic (PM) to ferromagnetic (FM) phase transition at $T_{\rm C} = 217 \,{\rm K}$ are empirically investigated. The magnitude and…
Time crystals are many-body systems that spontaneously break time-translation symmetry, and thus exhibit long-range spatiotemporal order and robust periodic motion. Recent results have demonstrated how to build time-crystal phases in driven…
A gas-liquid type of phase transition is found based on the particle dynamics on radius-$R$ circle in which the coordinate appears as the angle-variable of 1D XY-model. Due to the specific appearance of compact-space radius (volume) in the…
The ab-initio theory of low-field electronic transport properties such as carrier mobility in semiconductors is well-established. However, an equivalent treatment of electronic fluctuations about a non-equilibrium steady state, which are…
In a field-theoretical context, we consider the Euclidean $(\phi^4+\phi^6)_D$ model compactified in one of the spatial dimensions. We are able to determine the dependence of the transition temperature ($T_{c}$)for a system described by this…
The prediction of energetically stable crystal structures formed by a given chemical composition is a central problem in solid-state physics. In principle, the crystalline state of assembled atoms can be determined by optimizing the energy…
Our understanding of phases of matter relies on symmetry breaking, one example being water ice whose crystalline structure breaks the continuous translation symmetry of space. Recently, breaking of time translation symmetry was observed in…
Transport in molecular electronic devices is different from that in semiconductor mesoscopic devices in two important aspects: (1) the effect of the electronic structure and (2) the effect of the interface to the external contact. A…
We have performed a systematic study quantifying the variation of solitary wave behavior from that of an ordered cloud resembling a "crystalline" configuration to that of a disordered state that can be characterized as a soliton "gas". As…
Liquid metals at extreme pressures and temperatures are widely interested in the high-pressure community. Based on density functional theory molecular dynamics, we conduct first-principles investigations on the equation of state (EOS) and…
We present a scheme to construct model potentials, with parameters computed from first principles, for large-scale lattice-dynamical simulations of materials. Our method mimics the traditional solid-state approach to the investigation of…
Using a recently developed quantum embedding theory, we present first principles calculations of strongly correlated states of spin defects in diamond. Within this theory, effective Hamiltonians are constructed, which can be solved by…
We report a computationally tractable approach to first principles investigation of time-dependent current of molecular devices under a step-like pulse. For molecular devices, all the resonant states below Fermi level contribute to the…
We calculate the Gibbs potential Gamma (M) of a one-dimensional metal at constant magnetization M to second order in the screened electron-electron interaction U. At zero temperature we find that Gamma (M) contains non-analytic corrections…
Temperature in thermodynamics is synonymous with disorder, and responsible for ultimately destroying ordered phases. Here, we show an unusual magnetic transition where, with increasing the temperature of elemental neodymium, long-range…
In this paper we present a modeling approach to bridge the atomistic with macroscopic scales in crystalline materials. The methodology combines identification and modeling of the controlling unit processes at microscopic level with the…
The theoretical description of materials' properties driven out of equilibrium has important consequences in various fields such as semiconductor spintronics, nonlinear optics, continuous and discrete quantum information science and…
First-principles thermodynamic models based on the cluster expansion formalism, monte-carlo simulations and quantum-mechanical total energy calculations are employed to compute short-range-order parameters and diffuse-antiphase-boundary…