[PDF] Top 20 Structural and electronic properties of perovskite hydrides ACaH3 (A=Cs and Rb)

... The perovskite structure of ternary chlorides is applicable in optics due to their wide band gap [7, ...8]. Perovskite compounds and its derivatives are the most popular field owing to their diverse ... See full document

... the structural and electrical properties of epitaxial graphene layer grown on 3C–SiC(100)/Si(100) are ...presents properties similar to those obtained using hexagonal SiC substrates, with the ... See full document

... electrochemical properties of phosphorus-based ð-conjugated ...the electronic properties of these compounds varied significantly with the arrangement and substituent attachment, the knowledge of ... See full document

... the structural changes at the adsorption site are indicative of chemisorption (adsorption energy ...the electronic properties of the SWCNT systems after the attachment adsorbed species with the tube ... See full document

... Structural and electronic properties of two-dimensional stanene and graphene heterostructure (Sn/G) are studied by using first-principles calculations. Various supercell models are constructed in ... See full document

... Abstract The diiodobis(benzimidazole)Co(II) complex was obtained. The equilibrium geometry, harmonic vibrational frequencies and infrared intensities were calculated by density functional B3LYP method with the 6-31G(d,p) ... See full document

... the electronic properties of the ZnO:Eu systems, the total and Eu ’ s 4 f partial density of states (DOS) of all configurations were calculated and pre- sented in Figure ... See full document

... Boron nitride nanotubes (BNNTs) which are known to be wide gap semiconductors with band gaps about 5.5 eV [1,2] and in their native state are essentially electrical insulating. The form zigzag structure BNNTs are more ... See full document

... of electronic structure of CdO, especially, the band structures at conduction band bottom and valence band top conform to previous theoretical value and experimental value ... See full document

... structural analyses show that the low energy level of LUMO. Decrease in global hardness, energy gap, and ionization potential and also, increase in electron affinity and electrophilicity of the complexes shows a ... See full document

... The two standard techniques for the production of neutrons for diffraction experiments are the ‘spallation’ process, as implemented at Rutherford Appleton Laboratory (RAL), or by thermal methods from a nuclear reactor, ... See full document

... 9.85 Å, and β = 110.67° [14]. This structure was com- monly accepted and used as a fundamental model for interpretation of the observed physical phenomena. However, very recently Belik et.al. [19]. On the other hand ... See full document

... Preliminary study using AM1 and ab initio (HF) 6-31G* with medium basis set was carried out on di- , tri- and tetramer CMFs in order to investigate the stability of configuration of the polymer chains. There is ... See full document

... optoelectronic properties of these dyes were investigated by using the Density Functional Theory DFT/B3LYP/6-31G (d, p) method and Time Dependant Density Functional Theory (TD/DFT) ...the electronic ... See full document

... chemical properties which depended strongly on their size. The structural and electronic properties of clusters can be dramatically different from those of the bulk due ... See full document

... thermal properties are monitored in the temperature range from 0 to 500 K at various pressures from 0 to 10 GPa , where the quasi- harmonic model is probably valid, since we are far from the melting ... See full document

... We firstly calculate the structural and elastic properties using FP-LAPW and PPs-PW methods. Figure 2 shows the variation of the total energy as a function of volume and fitted to a Murnaghan equation of ... See full document

... actions of the electrons with the ion cores, together with the Perdew-Burke-Ernzerhof (PBE) generalized gradient ap- proximation (GGA) exchange-correlation functional. 28) The electronic wave functions are ... See full document

... miniaturized electronic portable devices with various ...from electronic industry in the development of new miniaturized ferroelectric materials used in a wide range of applications of electronic ... See full document

... elastic, electronic and optical properties of cubic perovskite Bismuth Indium potential linearized augmented plane wave method (FP- LAPW) in the density functional theory (DFT) using WIEN2k ... See full document