In this theoretical study, we presents for the first time, to best of our knowledge, structural, electronic and elastic properties perovskite Sr0.5Be0.5TiO3 type structure (Tetragonal), P4/mmm, space group, 123.using full potential linearized augmented plane wave (FP-LAPW) method on basis density functional theory (DFT) integrated in Wien2k code . The generalized gradient approximation (GGA-PBE...

In recent years, nanoscale thermal cloaks have received extensive attention from researchers. Amorphization, perforation, and concave are commonly used methods for building cloaks. However, the comparison of three effect different structural proportions on phonon localization not been found. Therefore, in this paper, an asymmetrical structure is constructed to study influence by amorphization, ...

The territorial dimension of transactions between grape growers and wine producers in the Canary Islands’ market is examined. This a fragmented into different wine-grape zones institutionally organised through protected designations origin (PDOs) which, except case one that regional scope, restrict spatial mobility grapes. We use information from harvest declarations submitted by growers, which...

Since the first successful establishment of organoids from adult intestinal stem cells, organoid technology has rapidly developed. With advances in normal technology, disorders, such as colorectal tumors and inflammatory bowel disease, have been major target diseases for patient-derived (PDO) development. PDO biobanking cancer subsequently developed, some reports shown possibility using models ...

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...

We present PYATB, a Python package designed for computing band structures and related properties of materials using the ab initio tight-binding Hamiltonian. The Hamiltonian is directly obtained after conducting self-consistent calculations with first-principles packages numerical atomic orbital (NAO) bases, such as ABACUS. comprises three modules: Bands, Geometric, Optical. In Bands module, one...

Carbon nanotubes (CNTs) are known to have a wide range of applications in various fields discipline. In this research, the ability metallic armchair (5, 5) CNT detect acetaldehyde (C2 H4 O) was investigated using first-principles density functional theory (DFT) as implemented Quantum ESPRESSO with Generalized Gradient Approximation (GGA). Accordingly, it found that C2 O preserved behavior CNT. ...

the effect of impurities on quantum chemical parameters of single-walled nanotubes (swnts) was studied using density functional theory (dft). the density of states (dos), fermi energy and thermodynamic energies of (5,5) carbon nanotubes were calculated in the presence of nitrogen impurity. it was found that this nanotube remains metallic after being doped with one nitrogen atom. the partial den...

Abstract The wurtzite (wz) structure of CdS is analysed using density functional theory within the generalized gradient approximation (GGA) and Hubbard correction (GGA+U). total energy convergence evaluation carried out concerning cut-off (ecutwfc) k-point sampling. geometry optimization wz-CdS calculated force minimization process, which based on Broyden-Fletcher-Goldfarb-Shanno (BFGS) algorit...