نتایج جستجو برای: functional properties
تعداد نتایج: 1395345 فیلتر نتایج به سال:
In this work, density functional calculations and Boltzmann semiclassical theory of transport are used to investigate structural, electronic, and thermoelectric properties of AgSbSe2 crystal. According to the published experimental measurements, five more likely structures of this compound are considered and their structural and electronic properties are calculated and compared together. Then, ...
in present work, we have calculated the electronic properties including density of states (dos) and electron density for gan, inn and in wurtzite phase for x=0.5. the study is based on density functional theory (dft) with full potential linearized augmented plane wave method (fp-lapw) by generalized gradient approximation (gga-pbesol) for calculating electronic properties. in this report we con...
Background and Objectives: Because of the increasing demands for functional foodstuffs, use of dietary fibers in production of snacks is further considered. The aim of this study was optimization of date kernel powder proportion to improve the physicochemical properties of extruded snacks. Materials & Methods: Two screw extruders were used to formulate and prepare snacks. In this study, effec...
the one-third paradigm of pbe0 density functional, pbe0-1/3, has shown to be a successful method for various properties. in this paper, the applicability of pbe0-1/3 is put into broader perspective for transition metals chemistry. as a comparative study, the performance of pbe0 and pbe0-1/3 has been assessed for geometries and vibrational frequencies of some transition metal hydrides and transi...
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