相关论文: Experimental quantification of atomically-resolved…
Recent theoretical work has provided evidence that hybrid functionals, which include a fraction of exact (Hartree Fock) exchange in the density functional theory (DFT) exchange and correlation terms, significantly improve the description of…
Understanding the interatomic bonding and electronic properties of two-dimensional (2D) materials is crucial for preparing high-performance 2D semiconductor materials. We have calculated the band structure, electronic properties, and…
Accurate prediction of metal-oxide adhesion in high-entropy alloys (HEAs) is challenging because interfacial segregation, atomic environments, and macroscopic thermodynamic quantities are strongly correlated. Relying solely on…
The degrees of the localization and hybridization of the valence $f$ states/covalency of the chemical bonding in actinide and lanthanide dioxides were investigated using the atomic, crystal-field multiplet and Anderson impurity model (AIM)…
The electronic structure of pyramidal shaped InAs/GaAs quantum dots is calculated using an eight-band strain dependent $\bf k\cdot p$ Hamiltonian. The influence of strain on band energies and the conduction-band effective mass are examined.…
We report quasiparticle-energy calculations of the electronic bandstructure as measured by valence-band photoemission for selected II-VI compounds and group-III-nitrides. By applying GW as perturbation to the ground state of the fictitious,…
Differential phase contrast (DPC) imaging in scanning transmission electron microscopy (STEM) maps projected electric fields through the phase sensitivity of segmented low-angle detectors. Although typically applied to atomic-resolution…
Oxides exhibiting insulator-metal transitions are promising candidates for next generation ultrafast electronic switching devices. However, critical gaps remain in understanding the onset of strain and its dynamics as these materials…
The certificate of success for a number of important quantum information processing protocols, such as entanglement distillation, is based on the difference in the entanglement content of the quantum states before and after the protocol. In…
InGaN/GaN multiple quantum wells (MQWs) have been studied by using cathodoluminescence hyperspectral imaging with high spatial resolution. Variations in peak emission energies and intensities across trench-like features and V-pits on the…
Crystal structures of a series of La1-xCexIn3 (x = 0.02, 0.2, 0.5, or 0.8) intermetallic compounds have been investigated by both neutron and X-ray diffraction, and their physical properties have been characterized by magnetic…
Using real-space view of high harmonic generation (HHG) in solids, we develop a physically transparent and gauge-invariant approach for distinguishing intraband and interband HHG mechanisms. Our approach relies on resolving the harmonic…
Atomic electron tomography (AET) enables the determination of 3D atomic structures by acquiring a sequence of 2D tomographic projection measurements of a particle and then computationally solving for its underlying 3D representation.…
Both hexagonal wurtzite and cubic zinc blend GaN phases were synthesized in GaAs by 50 keV N+ implantation at 400 deg C and subsequent annealing at 900 deg C for 15 min in N2 ambient. Crystallographic structural and Raman scattering studies…
Ion assisted deposition (IAD) has been investigated for the growth of GaN, and the resulting films studied by x-ray diffraction and absorption spectroscopy and by transmission electron microscopy. IAD grown stoichiometric GaN consists of…
Structural and compositional inhomogeneity is common in zeolites and considerably affects their properties. Conventional transmission electron microscopy (TEM) cannot provide sufficient information on local structures in zeolites due to the…
Recent downward revision of solar heavy-element abundances using three-dimensional atmospheric model has introduced serious discrepancies between standard solar models and helioseismic inferences about solar structure. In this paper, we…
Using high resolution, high-S/N archival UVES spectra, we have performed a detailed spectroscopic analysis of 4 chemically peculiar HgMn stars (HD 71066, HD 175640, HD 178065 and HD 221507). Using spectrum synthesis, mean photospheric…
We investigate the distorted face-centered-cubic (dfcc) phase of yttrium (Y) using a data-assimilation-based structure search that combines high-resolution powder x-ray diffraction (XRD) data with machine-learning interatomic potentials. By…
The thermodynamic stability of germanium tin $\mathrm{Ge_{1-x}Sn_x}$ alloys is investigated across the composition range $0 \le x \le 1$ by applying density functional theory (DFT) together with the cluster expansion formalism (CE). It is…