arXiv subjects

M. W. Chandre Dharma-wardana

Publications and source records attributed to M. W. Chandre Dharma-wardana.

5 recordsLinked to original sources

arXiv2016

A critical assessment of models of pair-interactions and screening used in analyzing recent warm-dense matter (WDM) experiments

Ultra-fast laser experiments yield increasingly reliable data on warm-dense matter (WDM), but rely on entrenched simplistic theoretical models. We re-analyze two topical experiments, avoiding (i) {\it ad hoc} core-repulsion models, (ii) "Yukawa screening" models and (iii) electron-ion equilibrium assumptions. An accurate, rapid density-functional neutral-pseudoatom model coupled to a hyper-netted-chain (HNC) equation with a bridge term is used to compute structure factors, X-Ray scattering, compressibility, phonons and resistivity. Electronic-structure codes are used to confirm the calculations. The Yukawa and core-repulsion models are shown to be misleading.

cond-mat.mtrl-sci↗

arXiv2015

Two-temperature pair potentials and phonon spectra for simple metals in the warm dense matter regime

We develop ion-ion pair potentials for Al, Na and K for densities and temperatures relevant to the warm-dense-matter (WDM) regime. Furthermore, we emphasize non-equilibrium states where the ion temperature $T_i$ differs from the electron temperature $T_e$. This work focuses mainly on ultra-fast laser-metal interactions where the energy of the laser is almost exclusively transferred to the electron sub-system over femtosecond time scales. This results in a two-temperature system with $T_e>T_i$ and with the ions still at the initial room temperature $T_i=T_r$. First-principles calculations, such as density functional theory (DFT) or quantum Monte Carlo, are as yet not fully feasible for WDM conditions due to lack of finite-$T$ features, e.g. pseudopotentials, and extensive CPU time requirements. Simpler methods are needed to study these highly complex systems. We propose to use two-temperature pair potentials $U_{ii}(r, T_i,T_e)$ constructed from linear-response theory using the non-linear electron density $n(\mathbf{r})$ obtained from finite-$T$ DFT with a single ion immersed in the appropriate electron fluid. We compute equilibrium phonon spectra at $T_r$ which are found to be in very good agreement with experiments. This gives credibility to our non-equilibrium phonon dispersion relations which are important in determining thermophysical properties, stability, energy-relaxation mechanisms and transport coefficients.

cond-mat.mtrl-sci↗

arXiv2002

Core-level spectroscopy of Si/SiO_2 quantum wells: evidence for confined states

We present an experimental and theoretical study of the conduction states of crystalline Si films confined within amorphous SiO_2 barriers, using the Si-2p core-level excitations. The spectral peaks near the conduction band minimum are compared with the bulk silicon spectrum. In the Si quantum wells, it is found that the conduction band minimum and the low-lying peaks undergo a blue shift while all higher peaks remain unshifted. The experimental results are supported by calculations using recent first-principles structural models for Si/SiO_2 superlattices. The experimental results suggest that all conduction states up to a given conduction band offset become confined and blue-shifted while those at higher energies are not confined and undergo no shift. These results provide unambiguous evidence that the visible-light emitting properties of Si/SiO_2 structures depend strongly on electron confinement effects.

cond-mat.mtrl-sci↗

arXiv2002

Optical properties of structurally-relaxed Si/SiO$_2$ superlattices: the role of bonding at interfaces

We have constructed microscopic, structurally-relaxed atomistic models of Si/SiO$_2$ superlattices. The structural distortion and oxidation-state characteristics of the interface Si atoms are examined in detail. The role played by the interface Si suboxides in raising the band gap and producing dispersionless energy bands is established. The suboxide atoms are shown to generate an abrupt interface layer about 1.60 Åthick. Bandstructure and optical-absorption calculations at the Fermi Golden rule level are used to demonstrate that increasing confinement leads to (a) direct bandgaps (b) a blue shift in the spectrum, and (c) an enhancement of the absorption intensity in the threshold-energy region. Some aspects of this behaviour appear not only in the symmetry direction associated with the superlattice axis, but also in the orthogonal plane directions. We conclude that, in contrast to Si/Ge, Si/SiO$_2$ superlattices show clear optical enhancement and a shift of the optical spectrum into the region useful for many opto-electronic applications.

cond-mat.mtrl-sci↗

arXiv2001

Electron confinement and optical enhancement in Si/SiO$_2$ superlattices

We have performed first-principles calculations of Si/SiO$_2$ superlattices in order to examine their electronic states, confinement and optical transitions, using linearized-augmented-plane-wave techniques and density-functional theory. Two atomic models having fairly simple interface structure are considered; they differ in the way dangling bonds at interfaces are satisfied. We compare our first-principles band structures with those from tight-binding calculations. The real and imaginary parts of the dielectric function are calculated at the Fermi-Golden-rule level and used to estimate the absorption coefficients. Confinement is confirmed by the dispersionless character of the electronic band structures in the growth direction. Optical enhancement is shown to exist by comparing the direct and indirect transitions in the band structures with the related transitions in bulk-Si. The role played by the interface on the optical properties is assessed by comparing the absorption coefficients from the two models.

cond-mat.mtrl-sci↗