相关论文: First-principles based Landau-Devonshire potential…
We report on a new method to extract thermodynamic properties from the density of partition function zeroes on finite lattices. This allows direct determination of the order and strength of phase transitions numerically. Furthermore, it…
In the substitutionally disordered narrow-gap semiconductor Pb_{1-x}Ge_xTe, a finite-temperature cubic-rhombohedral transition appears above a critical concentration $x \approx 0.005$. As a first step towards a first-principles…
The critical behavior of a 3D Ising-like system is studied at the microscopic level of consideration. The free energy of ordering is calculated analytically as an explicit function of temperature, an external field and the initial…
An exact mapping is established between the $c\geq25$ Liouville field theory (LFT) and the Gibbs measure statistics of a thermal particle in a 2D Gaussian Free Field plus a logarithmic confining potential. The probability distribution of…
A first order phase transition usually proceeds by nucleating bubbles of the new phase which then rapidly expand. In confining gauge theories with a gravity dual, the deconfined phase is often described by a black hole. If one starts in…
We use modern dimensionally-reduced effective field theory methods, with careful attention to scale hierarchies, to analyze and catalog the types of first-order electroweak phase transitions that are possible in the Standard Model Effective…
A novel atomistic effective Hamiltonian scheme, incorporating an original and simple bilinear energetic coupling, is developed and used to investigate the temperature dependent physical properties of the prototype antiferroelectric PbZrO3…
La(Fe$_x$Si$_{1-x}$)$_{13}$ and derived quaternary compounds are well-known for their giant, tunable, magneto- and barocaloric responses around a first-order paramagnetic-ferromagnetic transition near room temperature with low hysteresis.…
We analytically study the quantum phase diagrams of ultracold dipolar Bose gases in an optical square lattice at zero temperature by using the generalized effective-potential Landau theory (GEPLT). For a weak nearest-neighbor repulsion, our…
We present a study of the spectral properties like the energy spectrum, the eigenmodes and density of states of a classical finite system of two-dimensional (2D) charged particles which are confined by a quadratic potential. Using the…
We investigate the thermal properties of the 1/3 plateau in the Shastry-Sutherland model with infinite projected entangled-pair states (iPEPS) by performing the imaginary time evolution of the infinite temperature density matrix. We show…
The QCD phase transition at finite temperature is studied with the dual Ginzburg-Landau theory, which is the QCD effective theory based on the dual Higgs mechanism by QCD-monopole condensation. At high temperature, the confinement force is…
The structure and electronic density of states in layered LnFeAsO$_{1-x}$F$_x$ (Ln=La,Sm; $x$=0.0, 0.125, 0.25) are investigated using density functional theory. For the $x$=0.0 system we predict a complex potential energy surface, formed…
We report on simulations of layered superconductors using the Lawrence-Doniach model in the framework of the lowest Landau level approximation. We find a first order phase transition with a $B(T)$ dependence which agrees very well with the…
Using first-principles density functional theory, we investigate the dynamical properties of the room-temperature $P2_1/n$ and ground-state $P2_1/c$ phases of WO$_3$. As a preliminary step, we assess the validity of various standard and…
In the present study, two-different reduced-order models are proposed for $\text{H}_2\left(\text{X}^1\Sigma_g^+\right)$+$\text{H}\left({}^2\text{S}\right)$ system by leveraging first-principle quasi-classical trajectory simulations and…
We establish a surface order large deviation estimate for the magnetisation of low temperature $\phi^4_3$. As a byproduct, we obtain a decay of spectral gap for its Glauber dynamics given by the $\phi^4_3$ singular stochastic PDE. Our main…
We introduce a general first-principles methodology for computing electronic structure in a finite uniform magnetic field which allows for an arbitrary rational magnetic flux and nonlocal pseudopotentials, at a comparable time complexity of…
We study the Landau model for uniaxial incommensurate-commensurate systems of the I class by keeping Umklapp terms of third and fourth order in the expansion of the free energy. It applies to systems in which the soft mode minimum lies…
Quantitative description of finite-temperature properties of displacive ferroelectrics, and in particular the critical behavior, is of fundamental importance to both theory and device design, going beyond the Landau-Ginzburg approach, which…