Related papers: Electronic Structure Calculation of AsSiTeB/SiAsBT…
We have investigated the electronic structure of fluorite Cu$_{2}$Se using density functional theory calculations within the LDA, PBE and AM05 approximations as well as with the non-local hybrid PBE0 and HSE approximations. Our results show…
We present an approach based on density-functional theory for the calculation of fundamental gaps of both finite and periodic two-dimensional (2D) electronic systems. The computational cost of our approach is comparable to that of total…
In this paper, we employ evolutionary algorithm along with the full-potential density functional theory (DFT) computations to perform a comprehensive search for the stable structures of stoichiometric (WS2)n nano-clusters (n=1-9), within…
In this systematic density functional theory study, we compare a standard gradient corrected functional (PBE) with a long-range hybrid functional (HSE06), with and without correction for the dispersion forces, relatively to their ability to…
We prove that the electronic density of states (DOS) for 2D incommensurate layered structures, where Bloch theory does not apply, is well-defined as the thermodynamic limit of finite clusters. In addition, we obtain an explicit…
Understanding the behavior of 4$f$ electrons in materials containing rare earth elements is one of the fundamental questions within condensed matter physics. In this work the electronic properties of isostructural CeCN$_5$ and TbCN$_5$,…
Atomically precise metal nanoclusters bridge the molecular and bulk regimes, but designing bimetallic motifs with targeted stability and reactivity remains challenging. Here we combine density functional theory (DFT) and physics-grounded…
Conventional impurity doping of deep nanoscale silicon (dns-Si) used in ultra large scale integration (ULSI) faces serious challenges below the 14 nm technology node. We report on a new fundamental effect in theory and experiment, namely…
Atomically precise thiolate-stabilized gold nanoclusters are currently of interest for many cross-disciplinary applications in chemistry, physics and molecular biology. Very recently, synthesis and electronic properties of "nanoalloy"…
The local electric field gradients and magnetic dynamics of TaSb$_2$ have been studied using $^{121}$Sb, $^{123}$Sb, and $^{181}$Ta nuclear quadrupole resonance (NQR) with density functional theory (DFT) calculations using XRD-determined…
Density functional theory (DFT) is an essential building block for modern theoretical physics, chemistry, and engineering, especially those concerning electronic properties. Through decades of development, various program packages for…
Electric field gradients (EFG's) were calculated for the $CeIn_3$ compound at both $^{115}In$ and $^{140}Ce$ sites. The calculations were performed within the density functional theory (DFT) using the augmented plane waves plus local…
CdTe and its alloy CdTeSe are widely used in optoelectronic devices, such as radiation detectors and solar cells, due to their superior electrical properties. However, the formation of defects and defect complexes in these materials can…
We determined the ionic and electronic structure of sodium clusters with even electron numbers and 2 to 59 atoms in axially averaged and three-dimensional density functional calculations. A local, phenomenological pseudopotential that…
We studied the structural and the electronic properties of small Mo clusters (n = 2 ~ 8) via projector augmented wave pseudopotential calculations using plane wave basis functions. Our results show that the 4s- and 4p-semicore states play…
Semiconducting nanoparticles are the building blocks of optical nanodevices as their electronic states, and therefore light absorption and emission, can be controlled by modifying their size and shape. CdSe is perhaps the most studied of…
Density functional theory (DFT) calculations of the energy of magnetic anisotropy for diluted ferromagnetic semiconductor GeMnTe were performed using using OpenMX package with fully relativistic pseudopotentials. The influence of hole…
High-throughput calculations are a very promising tool for screening a large number of compounds in order to discover new useful materials. Ternary intermetallic are thus investigated in the present work to find new compounds potentially…
First principles calculations based on hybrid density functional theory have been used to study the electronic and geometric properties of armchair silicon and germanium nanotubes ranging from A (3, 3) through A (9, 9). The approach used is…
We report growth and characterization of a coupled quantum dot structure that utilizes nanowire templates for selective epitaxy of radial heterostructures. The starting point is a zinc blende InAs nanowire with thin segments of wurtzite…