相关论文: Cubic boron nitride: an experimental and theoretic…
We present a first-principles investigation of structural, electronic and optical properties of bulk crystalline Ag3N, AgN and AgN2 based on density functional theory (DFT) and many-body perturbation theory. The equation of state (EOS),…
The output of highly charged ions from an electron cyclotron resonance ion source (ECRIS) consists of ionic losses from a highly confined plasma. Therefore, an increase of the output of the ions of interest always is a compromise between an…
Recent measurements of the deuteron electromagnetic structure functions A, B, and $T_{20}$ extracted from high energy elastic $ed$ scattering, and the cross sections and asymmetries extracted from high energy photodisintegration…
Rhombohedral B$_{12}$ unit is viewed as a host matrix embedding linear tri-atomic arrangements of elements (E) resulting in a relatively large family of boron-rich compounds with B$_{12}${E-E-E} generic formulation. The present work focuses…
The near edge structure (XANES) in K-edge X-ray absorption spectroscopy (XAS) is a widely used tool for studying electronic and local structure in materials. The precise interpretation of these spectra with the help of calculations is hence…
Broadly speaking, the calculation of core spectra such as electron energy loss spectra (EELS) at the level of density functional theory (DFT) usually relies one of two approaches: conceptually more complex but computationally efficient…
Electron energy-loss spectroscopy studies have been performed in order to get a deeper insight into the electronic structure and elementary excitations of the two-leg ladder system Ca$_{11}$Sr$_3$Cu$_{24}$O$_{41}$. We find a strong…
We show in this note how many electron irreducible representations of the Lorentz group L can be expressed in terms of the sums of Slater determinants and principal minors. In this way the full configuration wave function of quantum…
Two-dimensional hexagonal boron nitride (hBN) has attracted large attentions as platforms for realizations for integrated nanophotonics and collective effort has been focused on the spin defect centers. Here, the temperature dependence of…
Instrumentation developments in electron energy-loss spectroscopy (EELS) in the scanning transmission electron microscope (STEM) one decade ago paved the way for combining milli-electronvolt energy resolution in spectroscopy with…
The current rechargeable battery technologies have a failure in their performance at high pressure and temperature. In this article, we have brought theoretical insights on using boron nitride flakes as a protecting layer for a lithium-ion…
Photonic modes in dielectric nanostructures, e.g., wide gap semiconductor like CeO2 (ceria), has potential for various applications such as light harvesting and information transmission. To fully understand the properties of such phenomenon…
We investigate the electronic structures of some defective boron nitride nanotubes (BNNTs) under transverse electric fields within density-functional theory. (16,0) BNNTs with antisite, carbon substitution, single vacancy, and Stone-Wales…
We study the feasibility of using neutrino-electron elastic scattering to measure the neutrino flux in the DUNE neutrino oscillation experiment. The neutrino-electron scattering cross section is precisely known, and the kinematics of the…
We analyze the electronic structure of atoms in the first, second and third periods using the electronic kinetic energy density and stress tensor density, which are local quantities motivated by quantum field theoretic consideration,…
Knowledge of $\nu_e$-$\mathrm{Fe}/\mathrm{Pb}$ differential cross sections for $\nu_e$ energy below several tens of MeV scale is believed to be crucial in understanding Supernova physics. In a segmented detector at Spallation Neutrino…
Electron energy-loss spectroscopy (EELS) is a powerful tool for imaging chemical variations at the nanoscale. Here, we investigate a polymer/organic small molecule-blend used as absorber layer in an organic solar cell and employ EELS for…
We investigate theoretically the electronic structure of graphene and boron nitride (BN) lateral heterostructures, which were fabricated in recent experiments. The first-principles density functional calculation demonstrates that a huge…
First-principles investigations on the edge energies and edge stresses of single-layer hexagonal boron-nitride (BN) are presented. The armchair edges of BN nanoribbons (BNNRs) are more stable in energy than zigzag ones. Armchair BNNRs are…
In the last decades, the blossoming of experimental breakthroughs in the domain of electron energy loss spectroscopy (EELS) has triggered a variety of theoretical developments. Those have to deal with completely different situations, from…