Materials Literature
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Abstract Metasurfaces enable the full control of electromagnetic waves over a wide spectrum. High‐efficiency transmissive metasurfaces have been demonstrated up to the visible frequencies by using dielectrics. However, extending the operating spectrum to the ultraviolet range is challenging. This is due to the strong…
To study the impact of oxygen vacancies on spin-polarized transport, we have computed the electronic and transport properties of single (F centers) and paired (M centers) oxygen vacancies using density functional theory. These point defects can generate barrier heights as low as 0.4V for FeCo electrodes irrespective o…
Using spin polarized neutron reflectivity experiments, we demonstrate an unusual proximity behaviour when the superconductor (SC) and the ferromagnet (FM) are coupled through an insulator (I) in YBa2Cu3O7-δ (SC)/SrTiO3 (I)/La0.67Sr0.33MnO3 (FM) heterostructures. We have observed an unexpected magnetic modulation at th…
Realizing quantum materials in few atomic layer morphologies is a key to both observing and controlling a wide variety of exotic quantum phenomena. This includes topological electronic materials, where the tunability and dimensionality of few layer materials have enabled the detection of $Z_2$, Chern, and Majorana pha…
A typical nanotribology simulation setup is the semi-infinite substrate, featuring a sliding bead on top, and with the lower substrate layers thermostatted to control temperature. A challenge is dealing with phonons that backreflect from the substrate lower boundary, as these will artificially reduce the friction FR a…
Full investigation of deep defect states and impurities in wide-bandgap materials by employing commercial transient capacitance spectroscopy is a challenge, demanding very high temperatures. Therefore, a high-temperature deep-level transient spectroscopy (HT-DLTS) system was developed for measurements up to 1100 K. Th…
The continuous displacement cluster variation method (CDCVM) has introduced local atomic displacements into the theoretical framework of the cluster variation method (CVM) by viewing an atom displaced from a Bravais lattice point as a particular atomic species located at the lattice point. This idea of conversion from…
The antiferromagnet Mn$_5$Si$_3$ has recently attracted attention because a noncollinear spin arrangement has been shown to produce a topological anomalous Hall effect and an inverse magnetocaloric effect. Here we synthesize single crystals of Mn$_5$Si$_3$ using flux growth. We determine the phase diagram through magn…
Nanodiamonds (NDs) hosting nitrogen-vacancy (NV) centers are a promising platform for quantum sensing applications. Sensitivity of the applications using NV centers in NDs is often limited due to the presence of paramagnetic impurity contents near the ND surface. Here, we investigate near-surface paramagnetic impuriti…
Using first-principles only, we calculate the melting point of MgO, also called periclase or magnesia. The random phase approximation (RPA) is used to include the exact exchange as well as local and non-local many-body correlation terms, in order to provide high accuracy. Using the free energy method, we obtain the me…
The pH dependence of emission from graphene oxide is believed to be due to the protonation of surface functional groups. In this study, we use transient absorption spectroscopy to study the sub-picosecond charge dynamics in graphene oxide over a range of pH values, observing dynamics consistent with an excited-state p…
The interaction between electronic and nuclear spins in the presence of external magnetic fields can be described by a spin Hamiltonian, with parameters obtained from first principles, electronic structure calculations. We describe an approach to compute these parameters, applicable to both molecules and solids, which…
On the basis of density functional calculations and using Bader's atom in molecule theory, this article presents quantitative microscopic analyses on the bonding properties of amorphous silicon (a-Si) which could reflect in the observable mechanical and electronic behaviors of this material. In addition, the occurrenc…
We investigated six heavy element bismuth-based 18-VEC half-Heusler alloys CoTiBi, CoZrBi, CoHfBi, FeVBi, FeNbBi, and FeTaBi by first principles approach, in search of better thermoelectric prospects. The motivation is driven by expected lower thermal conductivity and the recent discovery of CoZrBi-based materials. Si…
This review article is intended as a practical guide for newcomers to the field of kinetic Monte Carlo (KMC) simulations, and specifically to lattice KMC simulations as prevalently used for surface and interface applications. We will provide worked out examples using the kmos code, where we highlight the central appro…
X-ray nanodiffraction is applied to study the formation and correlation of domain boundaries in mesocrystalline superlattices of PbS nanocrystals with face-centered cubic structure. Each domain of the superlattice can be described with one of two mesocrystalline polymorphs with different orientational order. Close to…
Vibrations in cryocoolers are a recurrent concern to the end user. They appear in different parts of the acoustic spectrum depending on the refrigerator type, Gifford McMahon or pulse-tube, and with a variable coupling strength to the physical system under interest. Here, we use the piezospectroscopic effect in rare-e…
We calculated the docking energies between plumbagin and cyclodextrins, using density functional theory (DFT) with several functionals and some semi-empirical methods. Our DFT results revealed that GD3 dispersion force correction significantly improves the reliability of prediction. Also sufficient amount of long-rang…
By using the first-principles method based on density of functional theory, we study the electronic properties of twisted bilayer graphene with some specific twist angles and interlayer spacings. With the decrease of the twist angle(the unit cell becomes larger), the energy band becomes narrower and Coulomb repulsion…
Abstract Antiferromagnets naturally exhibit three obvious advantages over ferromagnets for memory device applications: insensitivity to external magnetic fields, much faster spin dynamics (≈THz), and higher packing density due to the absence of any stray field. Recently, antiferromagnetic spintronics has emerged as a…