Periodic ab initio study of the electronic structure of alpha-Al2O3 and AIN(w) surfaces based on localized Wannier functions

Article Abstract:

The localized Wannier functions (LWFs) are used to analyze the electronic structure of alpha-Al2O3 and AIN-(w) which gives strong evidence that, despite the high ionic nature of the compounds, charge-transfer processes are not negligible in an accurate description of the physicochemical properties of their surfaces. The periodic ab initio calculations are used to investigate the behavior of surface undercoordinated Al(super 3+) cations as electron acceptors.

Aluminum Silicate, Chemistry, Physical and theoretical, Physical chemistry, Aluminum silicates, Charge transfer, Surface chemistry, Structure

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Vibration frequencies of Mg3Al2Si3O12 pyrope. An ab initio study with the CRYSTAL code

Article Abstract:

The calculation of the vibrational spectrum of Mg3Al2Si3O12 pyrope is presented at the gamma point by using the periodic ab initio CRSTAL program that adopts an all-electron Gaussian-type basis set and the B3LYP Hamiltonian. The calculation permits to clarify some of the assignment and interpretation problems raised by experiment and previous simulations with force fields.

Aluminum, Aluminum (Metal), Optical properties

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Vibration frequencies of Mg3Al2Si3O12 pyrope. An ab initio study with the CRYSTAL cod

Article Abstract:

The calculation of the vibrational spectrum of Mg3Al2Si3O12 pyrope is presented at the gamma point by using the periodic ab initio CRSTAL program that adopts an all-electron Gaussian-type basis set and the B3LYP Hamiltonian. The calculation permits to clarify some of the assignment and interpretation problems raised by experiment and previous simulations with force fields.

Science & research, Aluminum Compounds, Research, Spectra, Hamiltonian systems

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