Related papers: Phase transitions in titanium with an analytic bon…
Many technologies in quantum photonics require cryogenic conditions to operate. However, the underlying platform behind active components such as switches, modulators and phase shifters must be compatible with these operating conditions. To…
Atomic-scale simulations have progressed tremendously over the past decade, largely due to the availability of machine-learning interatomic potentials. These potentials combine the accuracy of electronic structure calculations with the…
The results of spin-polarized density functional theory calculations find that band gap engineering can be achieved by site-specific interactions in a composite consisting of polyaniline and TiO2 nanoparticles. Interactions in the composite…
Niobium (Nb) and its alloys are extensively used in various technological applications owing to their favorable mechanical, thermal and irradiation properties. Accurately modeling Nb under irradiation is essential for predicting…
We propose a method for laser cooling and trapping a substantial class of polar molecules, and in particular titanium (II) oxide (TiO). This method uses pulsed electric fields to nonadiabatically remix the ground-state magnetic sublevels of…
An investigation of U2Ti, a potentially safe and heavy metal-based storage material for radioactive tritium for fusion reactor, has been performed using pseudopotential density functional theory. The analysis of the elastic constants and…
The identification and use of reversible Martensitic transformations, typically described as shape memory transformations, as a new class of solid-solid phase change material is experimentally demonstrated here for the first time. To prove…
The promise of chemical computation lies in controlling systems incompatible with traditional electronic micro-controllers, with applications in synthetic biology and nano-scale manufacturing. Computation is typically embedded in…
Hydrogenation of amorphous silicon (a-Si:H) is critical for reducing defect densities, passivating mid-gap states and surfaces, and improving photoconductivity in silicon-based electro-optical devices. Modelling the atomic scale structure…
Crystal Orbital Overlap Population (COOP) is one of the effective tools for chemical-bonding analysis, and thus it has been utilized in the materials development and characterization. In this study, we developed a code to perform the…
Low dimensional structures have demonstrated improved thermoelectric (TE) performance because of a drastic reduction in their thermal conductivity, {\kappa}l. This has been observed for a variety of materials, even for traditionally poor…
A first-principles atomic orbital-based electronic structure method is used to investigate the low index surfaces of rutile Titanium Dioxide. The method is relatively cheap in computational terms, making it attractive for the study of oxide…
In the past decade, photoemission orbital tomography (POT) has evolved into a powerful tool to investigate the electronic structure of organic molecules adsorbed on (metallic) surfaces. By measuring the angular distribution of…
Correlated transition metal oxides present exciting prospects as switches or memory and storage devices owing to the possibility to control electronic properties using various external stimuli. While their complex behaviour is known to stem…
Cation disorder is an important design criterion for technologically relevant transition-metal (TM) oxides, such as radiation-tolerant ceramics and Li-ion battery electrodes. In this letter, we use a combination of first-principles…
In this study, a new alternative model algorithm has been proposed for assembling amorphous structures, unifying the bosonic paradigm applicable at low temperatures with crystalline models relevant at room and higher temperatures. Physical…
There have existed for a long time a paradigm that TiO phases at ambient conditions are stable only if structural vacancies are available. Using an evolutionary algorithm, we perform an ab initio search of possible zero-temperature…
In this article, we have theoretically studied the time averaged adiabatic potential (TAAP) scheme for realizing different atom trapping geometries. It is shown that by varying time orbiting potential (TOP) fields and radio frequency (rf)…
In this paper we show that an effective Hamiltonian fit with first principles calculations predicts an order/disorder transition occurs in the high entropy alloy MoNbTaW. Using the Alloy Theoretic Automated Toolset, we find T=0K enthalpies…
We present PYATB, a Python package designed for computing band structures and related properties of materials using the ab initio tight-binding Hamiltonian. The Hamiltonian is directly obtained after conducting self-consistent calculations…