Related papers: Comparison between experiment and calculated band …
The electronic structure of AlN in wurtzite and zinc-blende phases is studied experimentally and theoretically. By using x-ray emission spectroscopy, the Al 3p, Al 3s and N 2p spectral densities are obtained. The corresponding local and…
The electronic structures and topological properties of transition metal dipnictides $XPn_2$ ($X$=Ta, Nb; $Pn$=P, As, Sb) have been systematically studied using first-principles calculations. In addition to small bulk Fermi surfaces, the…
The recent experimental realization of two-dimensional (2D) transition metal nitrides (TMNs, e.g., Mo5N6, {\delta}-MoN, and W5N6) opens new opportunities for exploring their fundamental physical properties at the two-dimensional limit. In…
The nitride semiconductor materials GaN, AlN, and InN, and their alloys and heterostructures have been investigated extensively in the last 3 decades, leading to several technologically successful photonic and electronic devices. Just over…
We report a detailed theoretical study of the structural, vibrational, and optical properties of solid nitromethane using first principles density functional calculations. The ground state properties were calculated using a plane wave…
Structural and electronic properties of hypothetical zinc blende Tl(x)Ga(1-x)N alloys have been investigated from first principles. The structural relaxation, preformed within the LDA approach, leads to a linear dependence of the lattice…
The Sn substituted Ni-Zn ferrites were synthesized by the standard double sintering technique using nano powders of nickel oxide (NiO), zinc oxide (ZnO), iron oxide (Fe2O3) and tin oxide (SnO2). The structural and electrical properties have…
Lanthanide (Ln) based LnSbTe materials have garnered significant attention due to rich interplay of long range magnetic ordering and topological properties, driven by unique crystalline symmetry, 4f electron interactions, and pronounced…
Geometrically frustrated magnetic semiconductor $\textrm{CuMnO}_{2}$ has potential applications as photo-catalyst, in photochemical cells and multi-ferroic devices. Electronic band structure in the antiferromagnetic and ferromagnetic phases…
The effects of tetragonal strain on electronic and magnetic properties of strontium-doped lanthanum manganite, La_{2/3}Sr_{1/3}MnO_3 (LSMO), are investigated by means of density-functional methods. As far as the structural properties are…
This paper examines the resistive switching characteristics of LPCVD SiNx MNOS ReRAM cells on both heavily doped n- and p-type silicon substrates, focusing on the effects of nitrogen doping. Detailed comparisons of electrical properties…
The electronic and the optical properties of metallic nitride (MN) monolayers are studied using a DFT formalism. In most of these monolayers, the electron density of the metallic atoms is much higher than that of the nitride atoms, and…
Diamond and gallium nitride are complementary semiconductors for forming p-n junctions because of their respective doping limitations. Understanding the band alignment of grafted diamond/GaN heterojunctions is therefore essential for…
Here we present the discovery and characterization of a series of antimonides Ln$_2$Ti$_9$Sb$_{11}$ (Ln: La--Nd) which exhibit well-isolated, $n=2$ rare-earth spin ladders. We discuss the structure of the new compounds, with a particular…
In our previous study, we have predicted the novel two-dimensional honeycomb monolayers of pnictogen. In particular, the structure and properties of the honeycomb monolayer of nitrogen, which we call nitrogene, are very unusual. In this…
LDA+DMFT method in the framework of the iterative perturbation theory (IPT) with full LDA Hamiltonian without mapping onto the effective Wannier orbitals. We then apply this LDA+DMFT method to ferromagnetic bcc-Fe and fcc-Ni as a test of…
{\gamma}-graphdiyne is a 2D carbon structure beyond graphene: it is formed by sp and sp2 carbon atoms organized as hexagonal rings connected by linear links, and it is predicted to be a semiconductor. The lateral confinement of…
We study the properties of ThCr$_2$Si$_2$ structure BaMn$_2$As$_2$ and BaMn$_2$Sb$_2$ using density functional calculations of the electronic and magnetic as well experimental measurements on single crystal samples of BaMn$_2$As$_2$. These…
GaSb:N displays promise towards realization of optoelectronic devices accessing the mid-infrared wavelength regime. Theoretical and experimental results on its electronic and optical properties are however few. To address this, we present a…
The nitrogen substitution into the oxygen sites of several oxide materials leads to a reduction of the band gap to the visible light energy range, which makes these oxynitride semiconductors potential photocatalysts for efficient solar…