相关论文: On the Ground State of the U-Mo System

Using ab initio calculations, unexpected structural instability was recently found in the ground state of the U$_2$Mo compound. Instead of the unstable $I4/mmm$ structure, in this work the $P6/mmm$ ($\# 191$) space group, usually called…

It turns out that the ground states of some systems are symmetry-broken states in which some property is not symmetrically distributed. In the case of strongly correlated electron systems, that were studied by the DFT+U method, researchers…

Fe, Mg, and O are among the most abundant elements in terrestrial planets. While the behavior of the Fe-O, Mg-O, and Fe-Mg binary systems under pressure have been investigated, there are still very few studies of the Fe-Mg-O ternary system…

This work reports the structural instability at T=0 K of the U2Mo compound in the structure C11b under the distortion related to the C66 elastic constant. The electronic properties of U2Mo such density of states (DOS), bands and Fermi…

Group I/II materials exhibit unexpected structural phase transitions at high pressures, providing potential insight into the origins of elemental superconductivity. We present here a computational study of elemental barium and binary…

The Mott-Hubbard transition is studied in the context of the two-dimensional Hubbard model. Analytical calculations show the existence of a critical value Uc of the potential strength which separates a paramagnetic metallic phase from a…

We study the nature of the ground state of the strongly-coupled two dimensional extended boson Hubbard model on a square lattice. We demonstrate that strong but finite on-site interaction U along with a comparable nearest-neighbor repulsion…

We consider a generalized Rabi model formed by two identical qubits interacting with a common oscillator mode. In the near resonance configuration where the oscillator frequency is close to the transition frequency of the qubit, we…

We study the ground-state properties of ultracold bosons in an optical lattice in the regime of strong interactions. The system is described by a non-standard Bose-Hubbard model with both occupation-dependent tunneling and on-site…

We study a system of penetrable bosons embedded in a spherical surface. Under the assumption of weak interaction between the particles, the ground state of the system is, to a good approximation, a pure condensate. We employ thermodynamic…

The ground state of solid $^4$He is studied using the diffusion Monte Carlo method and a new trial wave function able to describe the supersolid. The new wave function is symmetric under the exchange of particles and reproduces the…

The ground state of the Hubbard model is studied within the single-site approximation (SSA) and beyond the SSA. Within the SSA, the ground state is a typical Mott insulator at the critical point n=1 and U/W=+infty, with n being the electron…

The ground and a few excited states of the carbon atom in external uniform magnetic fields are calculated by means of our 2D mesh Hartree-Fock method for field strengths ranging from zero up to 2.35 10^9 T. With increasing field strength…

A significant part of the phase diagram of the two-dimensional fermionic Hubbard model for moderate interactions and filling factors ($U < 4, \, n<0.7$) is governed by effective Fermi liquid physics with weak BCS-type instabilities. We…

Background: $^{15}$Be is an unbound nuclide that has been observed to decay by one-neutron emission. Shell model calculations predict two low-lying states in its energy spectrum, however, only a single resonance has been observed from…

We investigate the ground state of two physically motivated modifications of the Dicke model. The first modification corresponds to particles whose phase space contains only two states, for example, particles with spin 1/2 or artificially…

In this work, we employed \textit{ab initio} methods combined with evolutionary algorithms for searching stable structures for fluorine in the terapascal (TPa) regime. We performed several structural searches using the USPEX code, at…

Studies of the behaviour of solids at ultra-high pressures, those beyond 200 GPa, contribute to our fundamental understanding of materials properties and allow an insight into the processes happening at such extreme conditions relevant for…

U-based binary alloys have been widely adopted in fast nuclear reactors, but their stability under extreme conditions of high-pressure is almost unknown, mounting up to latent risk in applications. Here, possible ordered phases in U-Zr…

The Mg-Si-O system is the major Earth and rocky planet-forming system. Here, through quantum variable-composition evolutionary structure explorations, we have discovered several unexpected stable binary and ternary compounds in the Mg-Si-O…