相关论文: Nature of the Metallization Transition in Solid Hy…
The pressure effect on the superconducting transition temperature of MgB2 has been determined using gas pressure up to 1 GPa. The transition temperature Tc was found to decrease linearly at a constant rate over the whole pressure range. The…
Eremets and Troyan recently reported a transition of molecular hydrogen to metallic hydrogen (MH) at a pressure of ~270 GPa and 300 K. The quest for MH has been going on since 1935 when Wigner and Huntington predicted solid H2 at 0 K would…
The hydrogen phase diagram has a number of unusual features which are generally well reproduced by density functional calculations. Unfortunately, these calculations fail to provide good physical insights into why those features occur. In…
We present real space quantum Monte Carlo (QMC) calculations of the scandate LaScO$_3$ that proved to be challenging for traditional electronic structure approaches due to strong correlation effects resulting in inaccurate band gaps from…
We have conducted a detailed high-pressure (HP) investigation on $Eu-$doped $BaTiO_3$ using angle-resolved x-ray diffraction, Raman spectroscopy, dielectric permittivity and dc resistance measurements. The x-ray diffraction data analysis…
An intricate interplay between superconductivity, pseudogap and Mott transition, either bandwidth driven or doping driven, occurs in materials. Layered organic conductors and cuprates offer two prime examples. We provide a unified…
Motivated by recent experimental observation of an hydrostatic pressure induced transition from semiconductor to semimetal in black phosphorus [Chen et al. in arXiv:1504.00125], we present the first principles calculation on the pressure…
Controlling magnetism of transition metal atoms by pairing with $\pi$ electronic states of graphene is intriguing. Herein, through first - principle computation we explore the possibility of switching magnetization by forming the…
We consider single band of conduction electrons interacting with displacements of the transitional ions. In the classical regime strong enough coupling transforms the harmonic elastic energy for an ion to the one of the well with two deep…
The electronic structure of Me[N(CN)$_2$]$_2$ (Me=Mn, Fe, Co, Ni, Cu) molecular magnets has been investigated using x-ray emission spectroscopy (XES) and x-ray photoelectron spectroscopy (XPS) as well as theoretical density-functional-based…
The electronic structure, magnetic moment, and volume collapse of MnO under pressure are obtained from four different correlated band theory methods; local density approximation + Hubbard U (LDA+U), pseudopotential self-interaction…
The properties of hydrogen under extreme conditions are important for many applications, including inertial confinement fusion and astrophysical models. A key quantity is given by the electronic density response to an external perturbation,…
Hydrogen at high temperature and pressure undergoes a phase transition from a liquid molecular phase to a conductive atomic state, or liquid metallic hydrogen, sometimes referred to as the plasma phase transition (PPT). The PPT phase line…
We present calculations of free energy barriers and diffusivities as functions of temperature for the diffusion of hydrogen in bcc-Fe. This is a fully quantum mechanical approach since the total energy landscape is computed using a new self…
Experimental progress finally reached the metallic solid hydrogen phase, which was predicted by Wigner and Huntington over 80 years ago. However, the different structures in the phase diagram are still been debated due to the difficulty of…
Jump rates of muonium and hydrogen in diamond are calculated by quantum transition-state theory, based on the path-integral centroid formalism. This technique allows us to study the influence of vibrational mode quantization on the…
Behaviours of hydrogen, such as fluidity and metallicity, are crucial for our understanding of planetary interiors and the emerging field of high-temperature superconducting hydrides. These behaviours were discovered in complex phase…
Mn3TeO6 (MTO) has been experimentally found to adopt a P21/n structure under high pressure, which exhibits a significantly smaller band gap compared to the atmospheric R-3 phase. In this study, we systematically investigate the magnetism,…
We investigate the effects of Pauli blocking on the properties of hydrogen at high pressures, where recent experiments have shown a transition from insulating behavior to metal-like conductivity. Since the Pauli principle prevents multiple…
It is shown that the rapid increase of the superconducting transition temperature $T_c$ of sulphur with increasing pressure above 93 GPa does not contradict with some hypothetical ``electronic'' mechanism of superconductivity with…