相关论文: Nature of the Metallization Transition in Solid Hy…

We compute the electrical conductivity for liquid hydrogen at high pressure using quantum Monte Carlo. The method uses Coupled Electron-Ion Monte Carlo to generate configurations of liquid hydrogen. For each configuration correlated…

We have performed {\it ab initio} calculations for a series of energetic solids to explore their structural and electronic properties. To evaluate the ground state volume of these molecular solids, different dispersion correction methods…

Solid-solid collapse transition in open framework structures is ubiquitous in nature. The real difficulty in understanding detailed microscopic aspects of such transitions in molecular systems arises from the interplay between different…

Although predicted theoretically excitonic phase transitions have never been observed. Recently it has been claimed that they can occur in some strongly correlated materials. We study the possibility of an excitonic transition in a two-band…

Quantum Monte Carlo (QMC) is applied to obtain the fundamental (quasiparticle) electronic band gap, $\Delta_f$, of a semiconducting two-dimensional (2D) phosphorene whose optical and electronic properties fill the void between graphene and…

We have performed quantum molecular-dynamics simulations for methane under shock compressions up to 80 GPa. We obtain good agreement with available experimental data for the principal Hugoniot, derived from the equation of state. A…

Density functional theory (DFT) based calculations have been conducted to draw a broad picture of pressure induced band structure evolution in various phases of organic and inorganic halide perovskite materials. Under a wide range of…

A GW calculation based on a truncated Coulomb interaction with an added small q limit was applied to 2D van der Waals heterolayered structures, and the Kane dispersion model was used to determine the accurate band gap edge. All ab initio…

We report diffusion Monte Carlo (DMC) calculations on MgO in the rock-salt and CsCl structures. The calculations are based on Hartree-Fock pseudopotentials, with the single-particle orbitals entering the correlated wave function being…

We have investigated the surface and bulk electronic structures of the superconducting type-II Dirac semimetal 1T-PdSeTe. The superconducting transition temperature $T_C = 3.2$ K was almost twice as high as $T_C = 1.6$ K in 1T-PdTe$_2$.…

Rich valleytronics and diverse defect-induced or interlayer pre-bandgap excitonics have been extensively studied in transition metal dichalcogenides (TMDCs), a system with fascinating optical physics. However, more intense high-energy…

Diffusion Monte Carlo (DMC) based on fixed-node approximation has enjoyed significant developments in the past decades and become one of the go-to methods when accurate ground state energy of molecules and materials is needed. The remaining…

MnP is a metal that shows successive magnetic transitions from paramagnetic to ferromagnetic and helical magnetic phases at ambient pressure with decreasing temperature. With applied pressure, the magnetic transition temperatures decrease…

Doping via electrostatic gating is a powerful and widely used technique to tune the electron densities in layered materials. The microscopic details of how these setups affect the layered material are, however, subtle and call for careful…

Atomic metallic hydrogen with a lattice with FDDD symmetry is shown to have a stable phase under hydrostatic compression in the range of pressure 350 - 500 GPa.

Hydrogen as a fuel plays a crucial role in driving the transition to net zero greenhouse gas emissions. To realise its potential, obtaining a means of efficient storage is paramount. One solution is using metal hydrides, owing to their good…

Liquid atomic metallic hydrogen is the simplest, lightest, and most abundant of all liquid metals. The role of nucleon motions or ion dynamics has been somewhat ignored in relation to the dissociative insulator-metal transition. Almost all…

The equation of state of liquid metallic hydrogen is solved numerically. Investigations are carried out at temperatures, which correspond both to the experimental conditions under which metallic hydrogen is produced on earth and the…

The real-space variation quantum Monte Carlo (VMC) and diffusion quantum Monte Carlo (DMC) are used to calculate the quasiparticle energy bands and the quasiparticle effective mass of the paramagnetic and ferromagnetic two-dimensional…

The unique electronic and crystal structures driven by external pressure in transition metal chalcogenides (TMCs) can host emergent quantum states. Here we report pressure-induced metallization, nontrivial $Z_2$ band topology and…