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We derive a general effective many-body theory for bosonic polar molecules in strong interaction regime, which cannot be correctly described by previous theories within the first Born approximation. The effective Hamiltonian has additional…
In this paper, we take an in-depth look at the analytical structure of the material transfer functions which govern acoustic and elastic response. These include wavenumber ($\kappa$) in such media and refractive index ($n$), density…
The design of correlated materials challenges researchers to combine the maturing, high throughput framework of DFT-based materials design with the rapidly-developing first-principles theory for correlated electron systems. We review the…
The monolayer of black phosphorous, or phosphorene, has recently emerged as a new 2D semiconductor with intriguing highly anisotropic transport properties. Existing calculations of its intrinsic phonon-limited electronic transport…
Hexagonal boron nitride (hBN) is a wide band gap material with both strong excitonic light emission in the ultraviolet and strong exciton-phonon coupling. Luminescence experiments performed on the recently synthesized monolayer form (m-hBN)…
The first part of this article centers on the fact that key features of the dynamical response of weakly-correlated materials (the alkalis, Al), have been found experimentally to differ qualitatively from simple-model behavior. In the…
Large values of Born effective charges are generally considered as reliable indicators of the genuine tendency of an insulator towards ferroelectric instability. However, these quantities can be very much influenced by strong electron…
We report a theoretical study of dielectric properties of models of amorphous Boron Nitride, using interatomic potentials generated by machine learning. We first perform first-principles simulations on small (about $100$ atoms in the…
With the increasing applications of Phosphorene in nano/optoelectronics and thermoelectrics, a comprehensive study on its thermal transport properties is necessary. It has been concluded from previous studies that there exist vast…
This thesis studies light-matter interactions in strong and weak coupling regimes. In the first part, we study the formation and propagation of exciton-polariton condensates in different microcavities in the strong coupling regime.…
We present the first systematic nonlocal dispersive optical model analysis using both bound-state and scattering data of $^{16,18}$O, $^{40,48}$Ca, $^{58,64}$Ni, $^{112,124}$Sn, and $^{208}$Pb. In all systems, roughly half the total nuclear…
This study investigates the thermal expansion coefficient of two-dimensional (2D) functionalized boron nitride (f-BN) materials using first-principles density functional theory (DFT). Two-dimensional materials, particularly hexagonal boron…
Spatial correlations of microscopic fluctuations are investigated via real-space experiments and computer simulations of colloidal glasses under steady shear. It is shown that while the distribution of one-particle fluctuations is always…
We introduce a density-functional formalism based on the Parsons-Lee and the generalized van der Waals theories in order to describe the thermodynamics of anisotropic particle systems with steric interactions. For ellipsoids of revolution,…
Group theory and density functional theory methods are combined to obtain compact and accurate $k\cdot p$ Hamiltonians that describe the bandstructures around the $K$ and $\Gamma$ points for the 2D material hexagonal boron arsenide (h-BAs)…
Two-dimensional layered materials have attracted tremendous attentions due to their extraordinary physical and chemical properties. Using first-principles calculations and Boltzmann transport theory, we give an accurate prediction of the…
This article investigates the effect of using isotropic and anisotropic plastic response functions in the analysis of the elastic-plastic response of unidirectional fibre composites on the meso-scale. Three model problems that use a…
The elastic properties of the $B_1$-structured transition-metal nitrides and their carbide counterparts are studied using the {\it ab initio\} density functional perturbation theory. The linear response results of elastic constants are in…
The vibrational density of states $D(\omega)$ of solids controls their thermal and transport properties. In crystals, the low-frequency modes are extended phonons distributed in frequency according to Debye's law, $D(\omega) \propto…
Using density functional theory, we study proton permeation through graphene and hexagonal boron nitride. We consider several factors influencing the barriers for permeation, including structural optimization, the role of the solvent,…