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“…The general principles of DFT and the pseudopotential method have been described in the literature [28][29][30][31][32]. Within the pseudopotential approximation only valence electrons are represented explicitly in the calculations, the valence-core interaction being represented by non-local pseudopotentials which are generated by first principles calculations on isolated atoms.…”

confidence: 99%

“…These well established and commonly used techniques have been extensively reviewed in the literature (see e.g. [20,21,22]). In the pseudopotential approach, it is assumed that the core orbitals have exactly the same form as in free atoms, and only valence electrons are represented explicitly in the calculations.…”

confidence: 99%

“…We report calculated results for the energy of the relaxed and unrelaxed surfaces, the relaxed atomic positions, the valence electron distribution and the surface electronic density of states. The calculations have been performed using density functional theory (DFT) and the pseudopotential technique [20,21,22]. These methods have a growing record of success in studying a wide range of oxides, including MgO [23,24], Li 2 O [25], Al 2 O 3 [26,27], SiO 2 [28] and TiO 2 [29,30], and have been used to investigate the structure and energetics of lattice defects and surfaces of oxide materials, and the process of molecular adsorption on their surfaces [31].…”

confidence: 99%

“…First-principles calculations based on density functional theory 1,2 (DFT) and the pseudopotential method are widely used for studying the energetics, structure and dynamics of solids and liquids [3][4][5] . In the standard approach, the occupied Kohn-Sham orbitals are expanded in terms of plane waves, and the ground state is found by minimizing the total energy with respect to the planewave coefficients 6 .…”

confidence: 99%

“…Here, calculations based on the density functional theory (DFF), using the local density approximation (LDA), will be described. An excellent introduction to the method used here has been given by Gillan (1991). DFF asserts that the ground state energy of a system of interacting electrons moving in an external potential (due to the nuclei) is a unique function of the electron density, and that for a given external potential a minimization of the sum of the kinetic energy of the electrons and their mutual interaction energy will lead to the exact ground state energy associated with the given external potential.…”

confidence: 99%