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First principles calculations have given a new insight into the energies of point defects in many different materials, information which cannot be readily obtained from experiment. Most such calculation are done at zero Kelvin, with the…
We present a novel approach for computing the surface roughness-limited thermal conductivity of silicon nanowires with diameter D < 100 nm. A frequency-dependent phonon scattering rate is computed from perturbation theory and related to a…
The lattice dynamics in substitutional disordered alloys with constituents having large size differences is driven by strong disorder in masses, inter-atomic force constants and local environments. In this letter, a new first-principles…
Degenerate perturbation theory from quantum mechanics is inadequate in density functional theory (DFT) because of nonlinearity in the Kohn-Sham potential. Herein, we develop the fully general perturbation theory for open-shell, degenerate…
This article reviews the current status of lattice-dynamical calculations in crystals, using density-functional perturbation theory, with emphasis on the plane-wave pseudo-potential method. Several specialized topics are treated, including…
In this work we present theoretical calculations and analysis of the vibronic structure of the spin-triplet optical transition in diamond nitrogen-vacancy centres. The electronic structure of the defect is described using accurate…
The ab-initio theory of charge transport in semiconductors typically employs the lowest-order perturbation theory in which electrons interact with one phonon (1ph). This theory is accepted to be adequate to explain the low-field mobility of…
Constrained electronic-structure theories enable the construction of effective low-energy models consisting of partially dressed particles. However, the interpretation and physical content of these theories is not straightforward. Here, we…
The role of doping in tailoring thermal transport in semiconductors is critical for efficient thermal management in electronic devices. While the effects of doping have been extensively studied to tune electrical properties, its impact on…
Line structures were observed for (110) planar channeling of electrons in a diamond single crystal even at a beam energy of 180 MeV. This observation motivated us to initiate dechanneling length measurements as function of the beam energy…
We propose a dynamical mean field approach for calculating the electronic structure of strongly correlated materials from first principles. The scheme combines the GW method with dynamical mean field theory, which enables one to treat…
Multifrequency pulsed electron paramagnetic resonance (EPR) spectroscopy using S-, X-, Q- and W-Band frequencies (3.6, 9.7, 34, and 94 GHz, respectively) was employed to study paramagnetic coordination defects in undoped hydrogenated…
Accurate computational predictions of band gaps are of practical importance to the modeling and development of semiconductor technologies, such as (opto)electronic devices and photoelectrochemical cells. Among available electronic-structure…
Two possible phases of superhard material BC3 originating from the cubic diamond structure are investigated by ab initio pseudopotential density functional method using generalized gradient approximation (GGA). We calculate their elastic…
By employing the analytic embedded-atom potentials of Mei {\it et al.} [Phys. Rev. B 43, 4653 (1991)] we have calculated the phonon dispersion spectra for six fcc metals: Cu, Ag, Au, Ni, Pd and Pt. We have also investigated thermal…
Phonon-assisted tunneling plays a crucial role for electronic device performance and even more so with future size down-scaling. We show how one can include this effect in large-scale first-principles calculations using a single "special…
Describing electron-phonon interactions in a solid requires knowledge of the electron-phonon matrix elements in the Hamiltonian. State-of-the-art first-principles calculations for the electron-phonon interaction are limited to the…
We develop a perturbative approach for calculating, within the quasistatic approximation, the shift of surface resonances in response to a deformation of a dielectric volume. Our strategy is based on the conversion of the homogeneous system…
Polarons are composite quasiparticles formed by excess charges and the accompanying lattice distortions in solids, and play a critical role in transport, optical, and catalytic properties of semiconductors and insulators. The standard…
First principle band calculations based on local versions of density functional theory (DFT), together with results from nearly free-electron models, can describe many typical but unusual properties of the high-$T_C$ copper oxides. The…