Related papers: Shining light on short-range atomic ordering in se…
The iron-based superconductors allow for a zoo of possible order parameters due to their orbital degrees of freedom. These order parameters are often written in an orbital basis, as this allows to distinguish their different symmetry.…
The band structure of single-layer black phosphorus and the effect of strain are predicted using density functional theory and tight-binding models. Having determined the localized orbital composition of the individual bands from…
We study photonic band gap formation in two-dimensional high refractive index disordered materials where the dielectric structure is derived from packing disks in real and reciprocal space. Numerical calculations of the photonic density of…
Microscopic structures for fcc-based quaternary high-entropy alloys (HEA) in thermodynamically equilibrium state is examined based on first-principles (FP) calculation combined with our recently-developed theoretical approach. We find that…
Utilizing three-terminal tunnel emission of ballistic electrons and holes, we have developed a method to self-consistently measure the bandgap of semiconductors and band discontinuities at semiconductor heterojunctions without any…
The presence of disorder in semiconductors can dramatically change their physical properties. Yet, models faithfully accounting for it are still scarce and computationally inefficient. We present a mathematical and computational model able…
Electronic and optical properties of doped organic semiconductors are dominated by local interactions between donor and acceptor molecules. However, when such systems are in crystalline form, long-range order competes against short-range…
Although crystalline solids are characterized by their periodic structures, some are only periodic on average and deviate on a local scale. Distinct local orderings can exist with identical periodic structures making their differences…
The exploration of two-dimensional (2D) antiferromagnetic (AFM) materials has shown great promise and interest in tuning the magnetic and electronic properties as well as studying magneto-optical effects. The current work investigates the…
The feasibility of gamma-ray light sources based on the channeling phenomenon of ultrarelativistic electrons and positrons in oriented crystals that are periodically bent with Small Amplitude and Short Period (SASP) is demonstrated by means…
Thermomechanical processing alters the microstructure of metallic alloys through coupled plastic deformation and thermal exposure, with dislocation motion driving plasticity and microstructural evolution. Our previous work (Islam et al.,…
We find the recently developed strongly constrained and appropriately normed (SCAN) functional, now widely used in calculations of many materials, is not able to reliably describe the properties of deep defects and small polarons in a set…
Engineering the electronic bandgap is of utmost importance in diverse domains ranging from information processing and communication technology to sensing and renewable energy applications. Transition metal dichalcogenides (TMDCs) provide an…
We report nanoscale bandgap engineering via a local strain across the inhomogeneous ferroelectric interface, which is controlled by the visible-light-excited probe voltage. Switchable photovolatic effects and the spectral response of the…
High temperature atomic configurations of fcc Fe-Cr-Ni alloys with alloy composition close to austenitic steel are studied in statistical thermodynamic simulations with effective interactions obtained in ab initio calculations. The latter…
The electronic band structure of complex nanostructured semiconductors has a considerable effect on the final electronic and optical properties of the material and, ultimately, on the functionality of the devices incorporating them. Valence…
We investigate the effects of alloying and growth orientation on the properties of the ultra-wide bandgap semiconductor \beta-Ga2O3 and pseudomorphic AlGaO alloy heterojunctions. Band offsets are computed from first principles using density…
The complex atomic scale structure of high entropy alloys presents new opportunities to expand the deformation theories of mechanical metallurgy. In this regard, solute-defect interactions have emerged as critical piece in elucidating the…
Wide bandgap semiconductor heterostructures based on nanowires have attracted great interest as one of the nanoscale building blocks for the development of novel optoelectronic devices. Owing to the critical role of heterogeneities and…
Disorder in high entropy alloys, arising from the random distribution of multiple elements, plays a crucial role in their novel properties desirable for various advanced engineering applications. We investigate the role of compositional and…