相关论文: Density-functional Monte-Carlo simulation of CuZn …

The technological performances of metallic compounds are largely influenced by atomic ordering. Although there is a general consensus that successful theories of metallic systems should account for the quantum nature of the electronic glue,…

The AlCrTiV high entropy alloy undergoes an order-disorder transition from body centered cubic (Strukturbericht A2) at high temperatures to the CsCl structure (B2) at intermediate temperatures. We model this transition using first…

The presence of stable topological defects in a two-dimensional (\textit{d} = 2) liquid crystal model allowing molecular reorientations in three dimensions (\textit{n} = 3) was largely believed to induce defect-mediated…

We present a theory of vortex liquid-to-solid transition in homogeneous quasi 2D superconductors. The free energy is written as a functional l of density of zeroes of the fluctuating order parameter. The transition is weakly first-order and…

Quantum Monte Carlo simulations are used to investigate the two-dimensional superfluid properties of the hard-core boson model, which show a strong dependence on particle density and disorder. We obtain further evidence that a half-filled…

Using the path integral Monte Carlo technique we show that semiconductor quantum rings with up to six electrons exhibit a temperature, ring diameter, and particle number dependent transition between spin ordered and disordered Wigner…

Monte Carlo methods are used to study the phase transition in ammonium chloride from the orientationally ordered $\delta$ phase to the orientationally disordered $\gamma$ phase. An effective pair potential is used to model the interaction…

We study the low-pressure (0 to 10 GPa) phase diagram of crystalline benzene using quantum Monte Carlo (QMC) and density functional theory (DFT) methods. We consider the $Pbca$, $P4_32_12$, and $P2_1/c$ structures as the best candidates for…

Using a combined local density functional theory (LDA-DFT) and quantum Monte Carlo (QMC) dynamic cluster approximation approach, the parameter dependence of the superconducting transition temperature Tc of several single-layer hole-doped…

In this paper we report on internal conversion coefficients for Z = 111 to Z = 126 superheavy elements obtained from relativistic Dirac-Fock (DF) calculations. The effect of the atomic vacancy created during the conversion process has been…

We report the discovery of structural phase transitions and superconductivity in the full Heusler compounds $X$Pd$_2$Sn ($X$ = Ti, Zr, Hf), by means of electrical transport, magnetic susceptibility, specific heat and x-ray diffraction…

We have applied the many-body ab-initio diffusion quantum Monte Carlo (DMC) method to study Zn and ZnO crystals under pressure, and the energetics of the oxygen vacancy, zinc interstitial and hydrogen impurities in ZnO. We show that DMC is…

This study investigates the predictive capabilities of common DFT methods (GGA, GGA+$U$, and GGA+$U$+$V$) for determining the transition temperature of antiferromagnetic insulators. We utilize a dataset of 29 compounds and derive Heisenberg…

Accurately predicting the formation energy of a compound, which describes its thermodynamic stability, is a key challenge in materials physics. Here, we employ many-body quantum Monte Carlo (QMC) with single-reference trial functions to…

We study an electronic model of a 2D superconductor with onsite randomness using Quantum Monte Carlo simulations. The superfluid density is used to track the destruction of superconductivity in the ground state with increasing disorder. The…

In this paper, we thoroughly examined the Berezinskii-Kosterlitz-Thouless (BKT) phase transition in the two-dimensional XY model on the honeycomb lattice. To address its thermodynamical behavior, we combined standard numerical Monte Carlo…

The order-disorder layering transitions, of the Blume-Capel model, are studied using the Monte Carlo (MC) simulations, in the presence of a variable crystal field. For a very low temperature, the results are in good agreement with the…

It is well known that conventional harmonic lattice dynamics cannot be applied to energetically unstable crystals at 0 K, such as high temperature body centered cubic (BCC) phase of crystalline Zr. Predicting phonon spectra at finite…

We present systematic temperature-quench Monte Carlo simulations on discrete-strain pseudospin model Hamiltonians to study microstructural evolutions in 2D ferroelastic transitions with two-component vector order parameters ($N_{OP}=2$).…

Static and dynamical properties of elastic phase transitions under the influence of short--range defects, which locally increase the transition temperature, are investigated. Our approach is based on a Ginzburg--Landau theory for…