Related papers: KPROJ: A Program for Unfolding Electronic and Phon…
A spectrally formulated finite element analysis based methodology has been proposed to calculate phononic band structure of reticulated honeycomb lattices having translationally invariant repetitive elements called unit cells. Bloch…
Engineering of phonons, i.e., collective lattice vibrations in crystals, is essential for manipulating physical properties of materials such as thermal transport, electron-phonon interaction, confinement of lattice vibration, and optical…
We consider two-dimensional phononic crystals formed from silicon and voids, and present optimized unit cell designs for (1) out-of-plane, (2) in-plane and (3) combined out-of-plane and in-plane elastic wave propagation. To feasibly search…
We suggest and implement a parallelization scheme based on an efficient multiband eigenvalue solver, called the locally optimal block preconditioned conjugate gradient LOBPCG method, and using an optimized three-dimensional (3D) fast…
Beyond classical Bragg diffraction, we report on new sub-Bragg phenomena to achieve enhanced sound wave tunability in the low-frequency range in a multilayered acoustic metamaterial system. Remarkably, we reveal and study the formation of…
Relying on the anharmonic special displacement method, we introduce an ab initio quasistatic polymorphous framework to describe local disorder, anharmonicity, and electron-phonon coupling in superionic conductors. Using the example of cubic…
Flax fibres are valuable reinforcements for tomorrow's composites. However, defects called kink-bands, which mainly appear on fibres during the extraction and transformation phases, might affect their mechanical properties. Defects induced…
Systematic and automatic calculations of the electronic band structure are a crucial component of computationally-driven high-throughput materials screening. An algorithm, for any crystal, to derive a unique description of the crystal…
Here we apply hyperspectral bright field imaging to collect computed tomographic images with excellent energy resolution (800 eV), applying it for the first time to map the distribution of stain in a fixed biological sample through its…
A finite element method (FEM) for solving the complex valued k({\omega}) vs. {\omega} dispersion curve of a 3D metamaterial/photonic crystal system is presented. This 3D method is a generalization of a previously reported 2D eigenvalue…
This paper presents an innovative approach to computational acoustic imaging of biperiodic surfaces, exploiting the capabilities of an acoustic superlens to overcome the diffraction limit. We address the challenge of imaging physical…
Recent research in materials science opens exciting perspectives to design novel quantum materials and devices, but it calls for quantitative predictions of properties which are not accessible in standard first principles packages. PAOFLOW…
Using a computationally inexpensive frozen phonon approach we have developed a technique which can be used to screen large unit cell materials and systems for enhanced superconducting critical temperatures. The method requires only density…
Medical ultrasound provides images which are the spatial map of the tissue echogenicity. Unfortunately, an ultrasound image is a low-quality version of the expected Tissue Reflectivity Function (TRF) mainly due to the non-ideal Point Spread…
Solid-state elastic-wave phonons are a promising platform for a wide range of quantum information applications. An outstanding challenge and enabling capability in harnessing phonons for quantum information processing is achieving strong…
In this work, the Effective Phonon Dispersion of $\beta$- (Al$_x$Ga$_{1-x}$)$_2$O$_3$ alloy is investigated using the Phonon unfolding formalism. To capture the true randomness of the system, supercells are designed using the technique of…
Phononic crystals and metamaterials take advantage of pre-designed geometrical structures to sculpt elastic waves, controlling their dispersion using different mechanisms. These mechanisms revolve mostly around Bragg scattering (BS), local…
Instrumental aberrations strongly limit high-contrast imaging of exoplanets, especially when they produce quasistatic speckles in the science images. With the help of recent advances in deep learning, we have developed in previous works an…
We perform the scanning tunneling spectroscopy based superconductor-vacuum-superconductor analogue to the seminal McMillan and Rowell superconductor-insulator-superconductor device study of phonons in the archetypal elemental superconductor…
A method to analyze optical transitions is developed by combining the Kubo-Greenwood formula with the unfolding method to construct an unfolded electronic band structure with optical transition weights, which allows us to investigate how…