相关论文: First-Principles Momentum Dependent Local Ansatz A…
We have developed a first-principles local ansatz wavefunction approach with momentum-dependent variational parameters on the basis of the tight-binding LDA+U Hamiltonian. The theory goes beyond the first-principles Gutzwiller approach and…
The first principles momentum dependent local ansatz wavefunction method (MLA) has been extended to the ferromagnetic state by introducing spin-dependent variational parameters. The theory is applied to the ferromagnetic Fe, Co, and Ni. It…
The ground-state properties of iron-group transition metals from Sc to Cu have been investigated on the basis of the first-principles momentum dependent local ansatz (MLA) theory. Correlation energy gain is found to show large values for Mn…
We have extended the momentum-dependent local-ansatz (MLA) wavefunction method to the first-principles version using the tight-binding LDA+U Hamiltonian for the description of correlated electrons in the real system. The MLA reduces to the…
The momentum-dependent local-ansatz (MLA) wavefunction describes well correlated electrons in solids in both the weak and strong interaction regimes. In order to apply the theory to the realistic system, we have extended the MLA to the…
We present the combination of Density Functional Theory (DFT) and Dynamical Mean Field Theory (DMFT) for computing the electron transmission through two-terminals nanoscale devices. The method is then applied to metallic junctions…
We analyze quantum fluctuation effects at the onset of charge or spin density wave order in two-dimensional metals with an incommensurate $2k_F$ wave vector connecting a single pair of hot spots on the Fermi surface. We compute the momentum…
The state-dependence of the enhancement of the electron-positron momentum density is investigated for some transition and simple metals (Cr, V, Ag and Al). Quantitative comparison with linearized muffin-tin orbital calculations of the…
Multiple-band electronic structure and proximity to antiferromagnetic (AF) instability are the key properties of iron-based superconductors. We explore the influence of scattering by the AF spin fluctuations on transport of multiple-band…
We compute the spin susceptibility of the two-dimensional Hubbard model away from half-filling, and analyze the impact of frequency dependent vertex corrections as obtained from the dynamical mean field theory (DMFT). We find that the local…
We study the electron momentum distribution function (EMDF) for the two-dimensional t-t'-J model doped with one hole on finite clusters by the method of twisted boundary conditions. The results quantitatively agree with our analytical…
Two-dimensional (2D) massless Dirac fermions (MDF), which represent a type of quasi-particles with linear energy-momentum dispersions only in 2D momentum space, provide a fertile ground for realizing novel quantum phenomena. However, 2D MDF…
The calculated electron mobility for a graphene nanoribbon as a function of applied electric field has been found to have a large threshold field for entering a nonlinear transport regime. This field depends on the lattice temperature,…
The momentum dependence of the nematic order parameter is an important ingredient in the microscopic description of iron-based high-temperature superconductors. While recent reports on FeSe indicate that the nematic order parameter changes…
The Fermi surface topology plays an important role in the macroscopic properties of metals. It can be particularly sensitive to electron correlation, which appears to be especially significant for the weak itinerant ferromagnet ZrZn$_{2}$.…
We study the Landau damping of ferromagnetic magnons in Fe, Co, and Ni as the dimensionality of the system is reduced from three to two. We resort to the \textit{ab initio} linear response time dependent density functional theory in the…
Damping in magnetization dynamics characterizes the dissipation of magnetic energy and is essential for improving the performance of spintronics-based devices. While the damping of ferromagnets has been well studied and can be artificially…
We study the lattice dynamics of iron superconductor FeSe, and address the fundamental question of how important is proper description of fluctuating magnetic moments in metallic systems for phonon dispersion and phonon density of states.…
Universal conductance fluctuations (UCF) are a hallmark of quantum interference in mesoscopic devices. According to the Altshuler-Lee-Stone theory, the amplitude of UCF remains independent of system parameters such as Fermi energy and…
The distribution of local charge excesses (DLC) in metallic alloys, previously obtained as a result of the analysis of order N electronic structure calculations, is derived from a variational principle. A phenomenological Charge Excess…