Related papers: Metal-Organic Framework Breathing in Electric Fiel…
Magnetoelectric properties of a coupled spin-electron model on a doubly decorated square lattice in an external electric field applied along the crystallographic axis [11] are rigorously examined with the help of generalized…
We investigate the effect of the metallic character of solid substrates on solid-liquid interfacial thermodynamics using molecular simulations. Building on the recent development of a semi-classical Thomas-Fermi model to tune the…
Metal-organic frameworks (MOFs) combine high porosity with structural fragility, raising important questions about their mechanical stability. We develop a rigidity-based framework in which spring networks parameterized by UFF4MOF are used…
The Hohenberg-Kohn (HK) theorem -- the bedrock of density functional theory (DFT) -- establishes a universal map from the external potential to the energy. It also relates the electron density and atomic forces to the variation of the…
A theory of the magnetic field driven (semi-)metal-insulator phase transition is developed for planar systems with a low density of carriers and a linear (i.e., relativistic like) dispersion relation for low energy quasiparticles. The…
We study the effects of an orbital magnetic field on the Mott metal-insulator transition in the Hubbard-Hofstadter model. We demonstrate that sufficiently large magnetic fields induce a Mott insulator-to-metal phase transition supporting…
Correlated electrons in a binary alloy $A_{x}B_{1-x}$ are investigated within the Hubbard model and dynamical mean--field theory (DMFT). The random energies $\epsilon_{i}$ have a bimodal probability distribution and an energy separation…
A general physics-based model is developed for heterogeneous electrocatalysis in porous electrodes and used to predict and interpret the impedance of solid oxide fuel cells. This model describes the coupled processes of oxygen gas…
We propose a local real-space formulation for orbital-free DFT with density dependent kinetic energy functionals and a unified variational framework for computing the configurational forces associated with geometry optimization of both…
We perform a model-independent analysis of the magnetic and electric dipole moments of the muon and electron. We give expressions for the dipole moments in terms of operator coefficients of the low-energy effective field theory (LEFT) and…
Herein we employed high-resolution spectroscopic techniques in combination with periodic ab initio density functional theory (DFT) calculations to establish the different polarization processes for a porous copper-based MOF, termed HKUST-1.…
The proposed switching mechanism is based on an electronically-induced metal-insulator transition occurring in conditions of the excess non-equilibrium carrier density under the applied electric field. First, this mechanism is developed on…
We investigate the metal-to-insulator phase transition driven by the density-density electronic interaction in the quarter-filled model on a cubic lattice with two orbitals split by a crystal field. We show that a systematic consideration…
Recent experiments demonstrated robust ferroelectricity in Mg-doped ZnO (ZMO) of the wurtzite structure, hinting at a promising strategy to substantially expand the list of ferroelectrics by doping conventional piezoelectrics. We…
An Effective Field Theory (EFT) analysis of the magnetic moment of the muon is discussed. The expression for the dipole moment is given in terms of operator coefficients of the low-energy effective field theory (LEFT) and the Standard Model…
We study the magnetic field driven metal-to-insulator transition in half-filled Hubbard model on the Bethe lattice, using the dynamical mean-field theory by solving the quantum impurity problem with density-matrix renormalization group…
We consider the ground state of the homogeneous electron gas and we prove that a Hartree-Fock solution, motivated by previous simulations, has lower energy than the Fermi gas in the large density limit. This solution is a metallic phase :…
The ultrafast dynamics of electrons and collective modes in systems out of equilibrium is crucially governed by the energy transfer from electronic degrees of freedom, where the energy of the pump source is usually absorbed, to lattice…
The standard theory of metals, Fermi liquid theory, hinges on the key assumption that although the electrons interact, the low-energy excitation spectrum stands in a one-to-one correspondence with that of a non-interacting system. In the…
The paper contains an application of the generalized lattice model to multicomponent systems with internal degrees of freedom. The short-range inter-atomic repulsions and smooth long-range parts of the inter-atomic potentials are considered…