Our calculations are based on the modeling technique and simulation ab-initio that appeals to the Density Functional Theory (DFT) relying on the Full-Potential Linearized Augmented Plane Waves (FP-LAPW) method that requires a calculation process using approximations such as Local Density (LDA) and Generalized Gradient (GGA) developed in the modelling software of nanostructures WIEN2k. The optim...

The paper investigates the electronic and optical properties of graphene, under external electric field ( E ext ) according to perpendicular direction, using density functional theory DFT ). Applying graphene sheet modifies its properties, including band gap energy, total states TDOS ), absorption coefficient, dielectric function, refractive index. Graphene’s is opened by application structure....

How to develop a new, efficient photo catalyst is still a big challenge to us. A suitable band gap is the key for light absorption of semiconductor. Herein, an innovative anion intercalation strategy is, for the first time, developed to regulate the energy band of semiconductor. Typically, we introduce a layered sulfate compound (Bi2O(OH)2SO4) as a new photo catalyst, which has not been known b...

The Mg(BiO2)2 is the orthorhombic crystal system acting as semiconductor in electric devices. To evaluate electronic band structures, the total density of state (TDOS) and the partial density of state (PDOS), Generalized Gradient Approximation (GGA) based on the Perdew–Burke–Ernzerhof (PBE0) was used for Mg(BiO2)2. The band gap was recorded at 0.959 eV, which is supported by a good semiconducto...

Tryptophan 2,3-dioxygenase (TDO) and indoleamine 2,3-dioxygenase (IDO) play a central role in tryptophan metabolism and are involved in many cellular and disease processes. Here we report the crystal structure of human TDO (hTDO) in a ternary complex with the substrates L-Trp and O2 and in a binary complex with the product N-formylkynurenine (NFK), defining for the first time the binding modes ...

For the last decade[1], tunable quantum dot systems have allowed the investigation of Kondo physics wherein the quenching of a single spin on an artificial atom affects the conductance. The pseudogap Kondo model (pKm) featuring a density of states ρ(ǫ) = C|ǫ| , introduced by Withoff and Fradkin[2] in 1990 was predicted to exhibit Kondo-like physics above a critical value of the Kondo coupling, ...

In this paper, density functional theory (DFT) study was applied to the absorption of BMSF-BENZ ((4-bromo-7-methoxy-1-(2-methoxyethyl)-5-{[3 (methylsulfonyl)phenyl]methyl)}-2-[4-(propane-2)) yl)phenyl]-1H-1,3-benzothiazole) used for treatment Osteoporosis, on surfaces two types nanocages Zn12O12 and Al12P12. The results showed that interaction with highly exothermic, indicating high chemical ad...

This paper offers a methodological contribution at the intersection of machine learning and operations research. Namely, we propose methodology to quickly predict expected tactical descriptions operational solutions (TDOSs). The problem address occurs in context two-stage stochastic programming where second stage is demanding computationally. We aim high speed TDOS associated with problem, cond...

The present study investigates some physical properties of KGaH3 and LiGaH3 whose lattice parameters band gap match well with a previous involving Ga-based hydride-perovskites. Both the compounds are found to be stable in cubic form have metallic character zero gap. TDOS PDOS confirm behavior by showing maximum conductivity at Fermi level. materials antiferromagnetic, anisotropic hard nature. i...

Using first-principle spin-density functional computations, the structural, magnetic, and electronic properties of Cr- V-doped diluted magnetic semiconductors Ca1-xCrxS Ca1-xVxSe at x = 0.25 in B1 (NaCl) phase are explored. Elastic constants structural (lattice constants, bulk modulus, its pressure derivative) were calculated used to establish structure stability. Plots TDOS PDOS transition met...