相关论文: Nature of the Metallization Transition in Solid Hy…
In their recent work Dias and Silvera (Science 2017) claim to have observed the Wigner-Huntington transition of hydrogen to a metallic state (MH) at a pressure of 495 GPa at low temperatures. The evidence for this transition is based on a…
Metallic hydrogen is expected to exhibit remarkable physics. Of particular interest in this work is the possibility of high-temperature superconductivity. Comparing calculations of the superconducting critical temperatures of the solid…
We review the use of continuum quantum Monte Carlo (QMC) methods for the calculation of energy gaps from first principles, and present a broad set of excited-state calculations carried out with the variational and fixed-node diffusion QMC…
We present a comprehensive first-principles study of the electronic structure of 51 semiconducting monolayer transition metal dichalcogenides and -oxides in the 2H and 1T hexagonal phases. The quasiparticle (QP) band structures with…
In the last few years, interest in monomolecular layers of transition metal dichalcogenides (TMDs) has been driven by their unusual electronic and optical properties, which are very attractive for designing functional elements of new…
We determine the electronic structure and phase stability of paramagnetic V$_2$O$_3$ at the Mott-Hubbard metal-insulator phase transition, by employing a combination of an ab initio method for calculating band structures with dynamical…
High-pressure metal-hydride (MH) research evolved into a thriving field within condensed matter physics following the realisation of metallic compounds showing phonon mediated near room-temperature superconductivity. However, severe…
The paper determines the thermodynamic parameters of the superconducting state in the metallic atomic hydrogen under the pressure at $1$ TPa, $1.5$ TPa, and $2.5$ TPa. The calculations were conducted in the framework of the Eliashberg…
Improving hydrogen storage density is essential for reducing the extreme conditions required in applications such as nuclear fusion. However, the recognition of metallic hydrogen as the "Holy Grail" of high-pressure science highlights the…
The insulator-metal transition in hydrogen is one of the most outstanding problems in condensed matter physics. The high-pressure metallic phase is now predicted to be liquid atomic from T=0 K to very high temperatures. We have conducted…
The two-dimensional (2D) homogeneous electron gas (HEG) is a fundamental model in quantum many-body physics. It is important to theoretical and computational studies, where exchange-correlation energies computed in it serve as the…
It is shown that the double exchange Hamiltonian, with weak antiferromagnetic interactions, has a rich variety of first order transitions between phases with different electronic densities and/or magnetizations. For band fillings in the…
The atomic and electronic structure of a set of pristine single wall SiC nanotubes as well as Si-substituted carbon nanotubes and a SiC sheet was studied by the LDA plane wave band structure calculations. Consecutive substitution of carbon…
A new phase V of hydrogen was recently claimed in experiments above 325 GPa and 300 K. Due to the extremely small sample size at such record pressures the measurements were limited to Raman spectroscopy. The experimental data on increase of…
In previous work,1 we showed that hydrogen metallizes in phase III at temperatures below ~200 K and at pressures near ~350 GPa. Here, we perform a detailed study of electrical conductivity R(T) in phase III over a pressure range of 200-400…
Transition metal dichalcogenide superlattices provide an exciting new platform for exploring and understanding a variety of phases of matter. The moir\'e continuum Hamiltonian, of two-dimensional jellium in a modulating potential, provides…
Quantum nuclear zero-point motions in solid H$_2$ and D$_2$ under pressure are investigated at 80 K up to 160 GPa by first-principles path-integral molecular dynamics calculations. Molecular orientations are well-defined in phase II of…
The nuclear quantum effects of hydrogen play a significant role in determining the phase stability of water ice. Hydrogen-bond symmetrization occurs as hydrogen atoms tunnel in a double-well potential, ultimately occupying the midpoint…
Shrinking the size of a bulk metal into nanoscale leads to the discreteness of electronic energy levels, the so-called Kubo gap. Renormalization of the electronic properties with a tunable and size-dependent Kubo gap renders fascinating…
We employ a simple and mostly accurate dimensional interpolation formula using dimensional limits $D=1$ and $D=\infty$ to obtain $D=3$ ground-state energy of metallic hydrogen. We also present results describing the phase transitions for…