Related papers: First-principles theory and calculation of flexoel…
The local electronic structure of YBa2Cu3O7 has been calculated using first-principles cluster methods. Several clusters embedded in an appropriate background potential have been investigated. The electric field gradients at the copper and…
A method to calculate NMR J-coupling constants from first principles in extended systems is presented. It is based on density functional theory and is formulated within a planewave-pseudopotential framework. The all-electron properties are…
Recent high-throughput studies of copper-based semiconductors have identified potassium-based copper chalcogenides, KCuA (A $\in$ Te, Se, S) as optimal light absorbers in photovoltaic and photoelectrochemical devices. In this work, we…
An electro-optic modulator offers the function of modulating the propagation of light in a material with electric field and enables seamless connection between electronics-based computing and photonics-based communication. The search for…
We predict a large in-plane polarization response to bending in a broad class of trigonal two-dimensional crystals. We define and compute the relevant flexoelectric coefficients from first principles as linear-response properties of the…
The flexoelectric conversion of mechanical to electrical energy in nematic liquid crystals is investigated using continuum theory. Since the electrical energy produced cannot exceed the mechanical energy supplied, and vice-versa, upper…
We present and compare three distinct atomistic models -- based on first principles and semi-empirical approaches -- of the structural and electronic properties of Ge$_{1-x}$Sn$_{x}$ alloys. Density functional theory calculations…
We study charge and heat transport from first-principles in the topological Weyl semimetal TaAs. Electron-phonon coupling matrix elements are calculated using density functional perturbation theory and used to derive the thermo-electric…
Electromechanics in fluids describes the response of the number density to electric fields, and thus provides a powerful means by which to control the behavior of liquids. While continuum approaches have proven successful in describing…
A review is given for the theoretical framework to give a reliable prediction of the superconducting transition temperature Tc from first principles, together with a practical strategy for its application to actual materials with…
Flexoelectricity is characterised by the coupling of the gradient of the deformation and the electrical polarization in a dielectric material. A novel micromorphic approach is presented to accommodate the resulting higher-order gradient…
Accurate determination of carrier transport properties in two-dimensional (2D) materials is critical for designing high-performance nano-electronic devices and quantum information platforms. While first-principles calculations effectively…
Using the Spectroscopic Limited Maximum Efficiency, and Shockley and Queisser predictor models, we compute the solar efficiency of the chalcopyrites AgMX2(M=In,Al;X=S,Se,Te). The results presented are based on the estimation of the…
Accurate knowledge of the properties of hydrogen at high compression is crucial for astrophysics (e.g. planetary and stellar interiors, brown dwarfs, atmosphere of compact stars) and laboratory experiments, including inertial confinement…
Electron microscopy is a powerful tool for studying the properties of materials down to their atomic structure. In many cases, the quantitative interpretation of images requires simulations based on atomistic structure models. These…
Vanadium-based materials AV$_3$Sb$_5$ (A=K, Rb, Cs) with layered kagome lattice structures have drawn great attention recently due to the discoveries of topologically nontrivial band structures, charge density wave states, giant anomalous…
Many theoretical models of iron-based superconductors have been proposed but Tc calculations based on the models are usually missing. We have chosen two models of iron-based superconductors in the literature and then compute the Tc values…
We introduce a novel computational approach for the investigation of complex correlated electron materials which makes it possible to evaluate interatomic forces and thereby determine atomic displacements and structural transformations…
Conventional methods to calculate the thermodynamics of crystals evaluate the harmonic phonon spectra and therefore do not work in frequent and important situations where the crystal structure is unstable in the harmonic approximation, such…
The theoretical understanding of emergent phenomena in quantum materials is one of the greatest challenges in condensed matter physics. In contrast to simple materials such as noble metals and semiconductors, macroscopic properties of…