相关论文: "Adiabatic" Elastic Constants in Hubbard-Corrected…
We have performed a variational Monte Carlo simulation to study the ground state of a two-dimensional Hubbard model on a square lattice in the strong coupling region. The energy gain of possible inhomogeneous electron states are computed as…
Atomically-thin magnetic crystals have been recently isolated experimentally, greatly expanding the family of two-dimensional materials. In this Article we present an extensive comparative analysis of the electronic and magnetic properties…
In this study, novel exact solutions of the Duffing equation with their phase portraits have been proposed and reasoned. It is shown that phase trajectories are initially elliptical and become distorted in the unstable area within the…
Although the density functional theory plus Hubbard $U$ correction method (DFT+U) is broadly used to study electronic structure of strongly correlated materials, the extension of this method to electron-phonon $g$ matrices has received…
We present a method to perform stability analysis of nonequilibrium fixed points appearing in self-consistent electron transport calculations. The nonequilibrium fixed points are given by the self-consistent solution of stationary,…
This work proposes a new efficient approach for calculating the bending stiffness of two-dimensional materials using simple atomistic tests on small periodic unit cells. The tests are designed such that bending deformations are dominating…
X-ray diffraction experiments under pressure in a diamond anvil cell have been performed to gauge any response of the crystalline lattice of URu2Si2 to the "hidden order" or antiferromagnetic transitions, the latter of which is accessible…
Elastic and structural properties of $\beta$-Ga$_2$O$_3$ and $\alpha$-Ga$_2$O$_3$ are investigated from first principles. The full elastic tensors and elastic moduli of both phases at $0$ K are computed in the framework of semi-local…
The transition temperature between the low-temperature alpha phase of tin to beta tin is close to the room temperature (Tab =13C), and the difference in cohesive energy of the two phases at 0 K of about dEcoh=0.02 eV/atom is at the limit of…
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…
Almost all time-dependent density-functional theory (TDDFT) calculations of excited states make use of the adiabatic approximation, which implies a frequency-independent exchange-correlation kernel that limits applications to…
In this paper we present an approach aimed at calculating the optical dielectric constant of crystalline insulators both at the Hartree-Fock, and correlated levels. Our scheme employs a real-space methodology, employing Wannier functions as…
We explore the dynamics of active elements performing persistent random motion with fluctuating active speed and in the presence of translational noise in a $d$-dimensional harmonic trap, modeling active speed generation through an…
Computing the temperature and stress dependence of the full elastic constant tensor from first-principles in non-cubic materials remains a challenging problem. Here we circumvent the aforementioned challenge via the generalized…
We investigate the electronic and structural properties of CuO, which shows significant deviations from the trends obeyed by other transition-metal monoxides. Using an extended Hubbard corrective functional, we uncover an orbitally ordered…
In the presented research, the intergranular elastic interaction and the second-order plastic incompatibility stress in textured ferritic and austenitic steels were investigated by means of diffraction. The lattice strains were measured…
Strain-based theory on elastic instabilities is being widely employed for studying onset of plasticity, phase transition or melting in crystals. And size effects, observed in nano-materials or solids under dynamic loadings, needs to account…
We study the electronic structure and dynamical correlations in antiferromagnetic BiFeO$_3$, a prototypical room-temperature multiferroic, using a variety of static and dynamical first-principles methods. Conventional static Hubbard…
A crystal plasticity theory was developed for use in simulations of dynamic loading at high pressures and strain rates. At pressures of the order of the bulk modulus, compressions o(100%) may be induced. At strain rates o(10^9)/s or higher,…
We study the electronic band-structure and transport properties of a CuO2-plane within the three-band Hubbard model. The Dynamical Mean-Field Theory (DMFT) is used to solve the many particle problem. The calculations show that the optical…