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Electron-phonon interaction is of central importance for the electrical and heat transport properties of metals, and is directly responsible for charge-density-waves or (conventional) superconducting instabilities. The direct observation of…
Unitary limit for model point scatterers in graphene is known to reveal low-energy resonances. The same limit could be achieved from hybridization of band electrons with the localized impurity level positioned in the vicinity of the Fermi…
We present a method for including inelastic scattering in a first-principles density-functional computational scheme for molecular electronics. As an application, we study two geometries of four-atom gold wires corresponding to two…
Lattice {\em Kirigami}, ultra-light metamaterials, poly-disperse aggregates, ceramic nano-lattices, and two-dimensional (2-D) atomic materials share an inherent structural discreteness, and their material properties evolve with their shape.…
The electron-phonon interaction and related transport properties are investigated in monolayer silicene and MoS2 by using a density functional theory calculation combined with a full-band Monte Carlo analysis. In the case of silicene, the…
The capacity to electrically detect phonons, ultimately at the single-phonon limit, is a key requirement for many schemes for phonon-based quantum computing, so-called quantum phononics. Here, we predict that by exploiting the strong…
Inducing magnetic moment in otherwise nonmagnetic two-dimensional semiconducting materials is the key first step to design spintronic materials. Here, we study the absorption of transition-metals on pristine and defected single-layer…
The electromagnetic modes and the resonances of homogeneous, finite size, two-dimensional bodies are examined in the frequency domain by a rigorous full wave approach based on an integro-differential formulation of the electromagnetic…
We study the stability and structure of vortices emerging in two-dimensional quantum dots in high magnetic fields. Our results obtained with exact diagonalization and density-functional calculations show that vortex structures can be found…
The interaction of electron-hole pairs with lattice vibrations exhibits a wealth of intriguing physical phenomena. The Kohn anomaly is a renowned example where electron-phonon coupling leads to non-analytic phonon dispersion at specific…
Two-dimensional (2D) crystals, such as graphene, hexagonal boron nitride and transitional metal dichalcogenides, have attracted tremendous amount of attention over the past decade due to their extraordinary thermal, electrical and optical…
In the pursuit of advanced ceramic materials with exceptional irradiation-resistance and high-temperature tolerance for nuclear applications, compositionally complex carbides (CCCs) have emerged as a highly promising class of candidate…
Phonons, the quantum mechanical representation of lattice vibrations, and their coupling to the electronic degrees of freedom are important for understanding thermal and electric properties of materials. For the first time, phonons have…
The vibrational modes in organic/inorganic layered perovskites are of fundamental importance for their optoelectronic properties. The hierarchical architecture of the Ruddlesden-Popper phase of these materials allows for distinct…
This work presents the first principles calculations of the lattice thermal conductivity degradation due to point defects in thorium dioxide using an alternative solution of the Pierels-Boltzmann transport equation. We have used the…
Point defects exist widely in engineering materials and are known to scatter vibrational modes to reduce thermal conductivity. The Klemens description of point defect scattering is the most prolific analytical model for this effect. This…
The paper studies the modes of vibrations of a lattice with rod-like particles, in a continuum model where the sites of the lattice are the connections among strings and rigid rods. In these structures then, translational and rotational…
We report an unambiguous phonon resonance effect originating from germanium nanoparticles embedded in silicon matrix. Our approach features the combination of phonon wave-packet method with atomistic dynamics and finite element method…
We study a circularly moving impurity in an atomic condensate for the realisation of superradiance phenomena in tabletop experiments. The impurity is coupled to the density fluctuations of the condensate and, in a quantum field theory…
Despite many of the applications of graphene rely on its uneven stiffness and high thermal conductivity, the mechanical properties of graphene, and in general of all 2D materials, are still elusive. The harmonic theory predicts a quadratic…