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Theoretical investigation of electronic and optical properties of andalusite within density functional theory
(PERGAMON-ELSEVIER SCIENCE LTD, 2010)
The electronic and optical properties of andalusite were studied by using quantum-mechanical calculations based on the density functional theory (DFT). The electronic structure shows that andalusite has a direct band gap ...
Structure, electronic structure, optical and magnetic studies of double perovskite Gd2MnFeO6 nanoparticles: First principle and experimental studies
(Elsevier, 2020)
Multifunctional materials are greatly appealed in electrical, electronic and magnetic devices which are developed by several researchers for future device fabrications. Among such materials, the double perovskites with ...
The electronic and optical properties of sodalite (Na(8)Al(6)Si(6)O(24)Cl(2)) from first principles
(PERGAMON-ELSEVIER SCIENCE LTD, 2010)
This study reports the results of ab initio electronic and optical calculations for pure socialite crystal using the linear augmented plane wave (LAPW) method within density functional theory (DFT). The calculated electronic ...
Electronic structure and magnetic properties of FeWO 4 nanocrystals synthesized by the microwave-hydrothermal method
(2012-11-01)
This communication reports that FeWO 4 nanocrystals were successfully synthesized by the microwave-hydrothermal method at 443 K for 1 h. The structure and shape of these nanocrystals were characterized by X-ray diffraction, ...
Electronic structure and magnetic properties of FeWO 4 nanocrystals synthesized by the microwave-hydrothermal method
(2012-11-01)
This communication reports that FeWO 4 nanocrystals were successfully synthesized by the microwave-hydrothermal method at 443 K for 1 h. The structure and shape of these nanocrystals were characterized by X-ray diffraction, ...
Validity of the minimum polarizability principle in molecular vibrations and internal rotations: An ab initio SCF study
(AMER CHEMICAL SOC, 1999)
Molecular vibrations in ammonia (NH3) and hydrogen sulfide (H2S), and internal rotations in hydrogen peroxide (HOOH), hydrogen thioperoxide (HSOH), hydrogen persulfide (HSSH), and ethylene (C2H4) are studied using ab initio ...
Quantum mechanical modeling of excited electronic states and their relationship to cathodoluminescence of BaZrO3
(2013-07-28)
First-principles calculations set the comprehension over performance of novel cathodoluminescence (CL) properties of BaZrO3 prepared through microwave-assisted hydrothermal. Ground (singlet, s*) and excited (singlet s** ...
Quantum mechanical modeling of excited electronic states and their relationship to cathodoluminescence of BaZrO3
(2013-07-28)
First-principles calculations set the comprehension over performance of novel cathodoluminescence (CL) properties of BaZrO3 prepared through microwave-assisted hydrothermal. Ground (singlet, s*) and excited (singlet s** ...