Ab initio calculations on the structural, mechanical, electronic, dynamic, and optical properties of semiconductor half-heusler compound zrpdsn
MetadataShow full item record
The structural, mechanical, electronic, dynamic, and optical properties of the ZrPdSn compound crystallising into the MgAgAs structure are investigated by the ab initio calculations based on the density functional theory. The lattice constant, bulk modulus, and first derivative of bulk modulus were obtained by fitting the calculated total energy-atomic volume results to the Murnaghan equation of state. These results were compared to the previous data. The band structure and corresponding density of states (DOS) were also calculated and discussed. The elastic properties were calculated by using the stress-strain method, which shows that the MgAgAs phase of this compound is mechanically stable. The presented phonon dispersion curves and one-phonon DOS confirms that this compound is dynamically stable. In addition, the heat capacity, entropy, and free energy of ZrPdSn were calculated by using the phonon frequencies. Finally, the optical properties, such as dielectric function, reflectivity function, extinction coefficient, refractive index, and energy loss spectrum, were obtained under different pressures.
SourceZeitschrift fur Naturforschung Section A-A Journal of Physical Sciences
Showing items related by title, author, creator and subject.
Surface properties of bovine serum albumin - adsorbed oxides: Adsorption, adsorption kinetics and electrokinetic properties Adsorption, electrokinetic properties and the interactions between biomolecules and clay minerals have recently received much attention, owing to the physicochemical and biological properties of these materials (biocompatibility, ...
Thin film properties and the detection volatile organic compounds of c-methylcalix(4)resorcinarene C-Methylcalix(4) resorcinarene (CM4RA) molecule fabricated as a thin film using spin coating method was studied for an application as a sensing membrane for the detection of volatile organic compounds. The optical properties ...
The stages of candied chestnut production and the influence of the sorbitol used on their properties Candal, Cihadiye; Mutlu, Ceren; Tontul, Sultan Arslan; Erbaş, Mustafa (Wageningen Academic Publishers, 2018)Chestnut is a healthy and valuable food and it can be consumed in many different forms, such as fresh, boiled, roasted and also candied. The aim of this study was to examine the changes take place in all stages of candied ...