نتایج جستجو برای: density function theory
تعداد نتایج: 2204479 فیلتر نتایج به سال:
we have investigated the electronic structure and thermodynamic properties of supercell of the -al2o3 by first-principles calculation in framework of density functional theory (dft) and full potential linearized augmented plane wave (fp-lapw) with generalized gradient approximation (gga) and by quasi-harmonic debye model. our calculated value for direct band gap of α-al2o3 is 7.2 ev which is v...
the density and viscosity values at t= (293.15 to 323.15) k for binary mixtures of nitromethane with 2-propanol, 2-butanol and 2-pentanol were measured over the entire composition range. from the experimental data, excess molar volumes, thermal expansion coefficients, excess thermal expansions, partial molar volumes at infinite dilution and deviations in viscosity were calculated. the results w...
In this paper, the phononic and thermal properties of tungsten disulfide have been studied. The aim of this study was to investigate the phonon and thermal properties such as heat capacity and enthalpy. The calculations are performed within the framework of density functional theory by pseudo-potential methood and by Quantum Espresso computational package and their exchange-correlation function...
In this paper in order to achieve a suitable spectrometer for nuclear radiation detection at room temperature, effect of adding the element Hg to binary compound semiconductor ZnTe was studied completely. Electronic structure and transport properties of ternary compound semiconductor ZnxHg(1-x)Te (ZHT) simulated using ABINIT as a computational code based on density functional theory. According ...
objectives: the purpose of this study was to compare the relationship between theory of mind and inhibitory responses in normal children and adhd. methods: this study is descriptive study, a sample size of 25 patients adhd children and 30 normal children, who were randomly selected. research instruments are questionnaires theory of mind and computerized stroop test. results: the results showed ...
the purpose of this article is to investigate the uniqueness of meromorphic functions sharing five small functions on annuli.
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