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The measurement of the electronic structure of metal alloys is hampered by the in-applicability of conventional quantum oscillation measurements owing to electron scattering by thermal or alloy disorder. Recent advancements in the study of…
Full-potential linearized augmented plane-wave method with the generalized gradient approximation for the exchange-correlation potential was applied for comparative study of elastic and electronic properties of six cubic thorium pnictides…
Extensive first-principle calculations on embedded clusters containing few O, Y, Ti, and Cr atoms as well as vacancies are performed to obtain interaction parameters to be applied in Metropolis Monte Carlo simulations, within the framework…
A novel embedded atom method (EAM) potential for the Xi-phases of Al-Pd-Mn has been determined with the force-matching method. Different combinations of analytic functions were tested for the pair and transfer part. The best results are…
Recent years have seen the development of several experimental systems capable of tuning local parameters of quantum Hamiltonians. Examples include ultracold atoms, trapped ions, superconducting circuits, and photonic crystals. By design,…
A modification of an embedded-atom method (EAM)-type potential is proposed for a quantitative description of equilibrium and non-equilibrium properties of metal systems within the molecular-dynamics framework. The modification generalizes…
$\alpha$-RuCl$_3$ has been proposed recently as an excellent playground for exploring Kitaev physics on a two-dimensional (2D) honeycomb lattice. However, structural clarification of the compound has not been completed, which is crucial in…
We report a comprehensive study on the electrochemical performance of four different Transition Metal Oxides encapsulated inside carbon nanotubes (CNT). Irrespective of the type of oxide-encapsulate, all these samples exhibit superior…
The measured capacitance, modulus and strength of carbon nanotube-polyaniline (CNT-PANI) composite electrodes render them promising candidates for structural energy storage devices. Here, CNT-PANI composite electrodes are manufactured with…
The crystal structure of Nb22O54 is reported for the first time, and the structure of orthorhombic Nb12O29 is reexamined, resolving previous ambiguities. Single crystal x-ray and electron diffraction were employed. These compounds were…
Using the Embedded Atom Method as developed by Voter and Chen in combination with the {\it variable metric/quasi-Newton} and our own {\it Aufbau/Abbau} methods, we have identified the three most stable isomers of Au$_N$ clusters with $N$ up…
The electronic nematic phase, wherein electronic degrees of freedom lower the crystal rotational symmetry, is a common motif across a number of high-temperature superconductors. However, understanding the role and influence of nematicity…
Binary mixtures of the twist-bend nematic-forming liquid crystal CB7CB with the prototypical rod-like liquid crystal 5CB exhibit a twist-bend nematic phase with properties similar to those reported for neat CB7CB. The mixtures appear…
Systematically studying the crystal, magnetic, and electronic structures of PuGa3 with density functional theory (DFT) reveals the entanglement of the three types of structure. Magnetic structure affects the energy more strongly than…
Correlated oxides, such as BiMnO$_3$ and LaMnO$_3$, show complex interplay of electronic correlations and crystal structure exhibiting multiple first order phase transitions, some without a clear order parameter. The quantitative…
In this work, we investigate the electrical conductivity of carbon nanotubes (CNTs), with a particular focus on the effects of doping. Using a first-principles approach, we study the electronic structure, phonon dispersion, and…
An experimental study of the electronic structure of copper intercalated titanium dichalcogenides in a wide range of copper concentrations (x = 0.05 - 0.6) using the x-rays photoemission spectroscopy, resonant photoemission and x-rays…
Structural, magnetic and dielectric properties have been studied for Yb$_2$CoMnO$_6$. Nano-crystalline sample of Yb$_2$CoMnO$_6$ synthesized by sol-gel method and structural analysis shows that the sample crystallizes in monoclinic crystal…
Diamond defects are among the most promising qubits. Modelling their properties through accurate quantum mechanical simulations can further their development into robust units of information. We use the recently developed capped density…
We compute the thermodynamic phase diagram of seventeen elemental metals with hexagonal close-packed (hcp), face-centered cubic (fcc), and body-centered cubic (bcc) crystal structures using finite-temperature density functional theory.…