arXiv subjects

Jeng-Da Chai

Publications and source records attributed to Jeng-Da Chai.

40 records · Page 3Linked to original sources

arXiv2004

Ab Initio Studies of Liquid and Amorphous Ge

We review our previous work on the dynamic structure factor S(k,omega) of liquid Ge (l-Ge) at temperature T = 1250 K, and of amorphous Ge (a-Ge) at T = 300 K, using ab initio molecular dynamics [Phys. Rev. B67, 104205 (2003)]. The electronic energy is computed using density-functional theory, primarily in the generalized gradient approximation, together with a plane wave representation of the wave functions and ultra-soft pseudopotentials. We use a 64-atom cell with periodic boundary conditions, and calculate averages over runs of up to 16 ps. The calculated liquid S(k,omega) agrees qualitatively with that obtained by Hosokawa et al, using inelastic X-ray scattering. In a-Ge, we find that the calculated S(k,omega) is in qualitative agreement with that obtained experimentally by Maley et al. Our results suggest that the ab initio approach is sufficient to allow approximate calculations of S(k,omega) in both liquid and amorphous materials.

cond-mat.mtrl-sci↗

arXiv2004

Modified Statistical Treatment of Kinetic Energy in the Thomas-Fermi Model

We try to improve the Thomas-Fermi model for the total energy and electron density of atoms and molecules by directly modifying the Euler equation for the electron density, which we argue is less affected by nonlocal corrections. Here we consider the simplest such modification by adding a linear gradient term to the Euler equation. For atoms, the coefficient of the gradient term can be chosen so that the correct exponential decay constant far from the nucleus is obtained. This model then gives a much improved description of the electron density at smaller distances, yielding in particular a finite density at the nucleus that is in good qualitative agreement with exact results. The cusp condition differs from the exact value by a factor of two. Values for the total energy of atomic systems, obtained by coupling parameter integration of the densities given by the Euler equation, are about as accurate as those given by very best Thomas-Fermi-Weizsacker models, and the density is much more accurate. Possible connections to orbital-free methods for the kinetic-energy functional in density functional theory are discussed.

cond-mat.stat-mech↗

arXiv2003

Dynamic Structure Factor of Liquid and Amorphous Ge From Ab Initio Simulations

We calculate the dynamic structure factor S(k,omega) of liquid Ge (l-Ge) at temperature T = 1250 K, and of amorphous Ge (a-Ge) at T = 300 K, using ab initio molecular dynamics. The electronic energy is computed using density-functional theory, primarily in the generalized gradient approximation, together with a plane wave representation of the wave functions and ultra-soft pseudopotentials. We use a 64-atom cell with periodic boundary conditions, and calculate averages over runs of up to 16 ps. The calculated liquid S(k,omega) agrees qualitatively with that obtained by Hosokawa et al, using inelastic X-ray scattering. In a-Ge, we find that the calculated S(k,omega) is in qualitative agreement with that obtained experimentally by Maley et al. Our results suggest that the ab initio approach is sufficient to allow approximate calculations of S(k,omega) in both liquid and amorphous materials.

cond-mat.mtrl-sci↗

arXiv2001

Simple Model for the Variation of Superfluid Density with Zn Concentration in YBCO

We describe a simple model for calculating the zero-temperature superfluid density of Zn-doped YBa_2Cu_3O_{7-δ} as a function of the fraction x of in-plane Cu atoms which are replaced by Zn. The basis of the calculation is a ``Swiss cheese'' picture of a single CuO_2 layer, in which a substitutional Zn impurity creates a normal region of area $πξ_{ab}^2$ around it as originally suggested by Nachumi et al. Here $ξ_{ab}$ is the zero-temperature in-plane coherence length at x = 0. We use this picture to calculate the variation of the in-plane superfluid density with x at temperature T = 0, using both a numerical approach and an analytical approximation. For $δ= 0.37$, if we use the value $ξ_{ab}$ = 18.3 angstrom, we find that the in-plane superfluid decreases with increasing x and vanishes near $x_c = 0.01$ in the analytical approximation, and near $x_c = 0.014$ in the numerical approach. $x_c$ is quite sensitive to $ξ_{ab}$, whose value is not widely agreed upon. The model also predicts a peak in the real part of the conductivity, Re$σ_e(ω, x)$, at concentrations $x \sim x_c$, and low frequencies, and a variation of critical current density with x of the form $J_c(x) \propto n_{S,e}(x)^{7/4}$ near percolation, where $n_{S,e}(x)$ is the in-plane superfluid density.

cond-mat.supr-con↗