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 i...

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...

A quantum description of the surface waves in an isotropic elastic body without use semiclassical quantization is proposed. The problem about formulated Lagrangian and Hamiltonian representations. Within framework generalized Debye model, contribution phonons (“rayleighons”) to thermodynamic functions calculated. It emphasized that role can be significant even decisive low-dimensional systems, ...

the solubility of co2 in the primary, secondary, tertiary and sterically hindered amine aqueous solutions at various conditions was studied. in the present work, the modified kent-eisenberg (m-ke), the extended debye-hückel (e-dh) and the pitzer models were employed to study the solubility of co2 in amine aqueous solutions. two explicit equations are presented to evaluate the concentration of h...

a r t i c l e i n f o a b s t r a c t The photoionization processes of excited hydrogen atoms in plasma environments are investigated using the method of complex coordinate rotation. The standard Debye–Hückel model and modified Debye– Hückel model are adopted to describe the plasma screening effects. The photoionization cross sections of plasma-embedded excited hydrogen atoms varied with differ...

A derivation of the relation between the vacancy formation energy E,, the migration energy E, and the Debye temperature 0c is presented. In the Debye model, the relation between E, and Bc follows directly from the “dynamical” form of diffusion theories. The relation between E, and Bc is obtained for solids obeying a corresponding states law. The Debye temperature appearing in the derived expres...

This is the first of a series of five papers in which the thermodynamic properties of minerals are interpreted in terms of lattice vibrational spectra. In this paper, measured heat capacities for minerals are examined in terms of the Debye theory of lattice vibrations, and it is demonstrated that heat capacities of silicates show large deviations from the behavior expected from Debye theory. Th...

In weakly coupled plasmas, it is common to describe the microfield using a Debye model. We examine here an “artificial” ideal one-component plasma with an infinite Debye length, which has been used for the test of line shape codes. We show that the infinite Debye length assumption can lead to a misinterpretation of numerical simulations results, in particular regarding the convergence of calcul...

We consider the properties of l-dimensional gauge field-theories at finite temperatures and densities. The massive Schwinger model in the presence of a uniform charge background is shown to form a Wigner crystal which Debye screens charged impurities. The two species Schwinger model with oppositely charged fermions is studied at finite baryon density. This system does not undergo a phase transi...