A pseudopotential density functional theory study of native defects and boron impurities in FeAl
نویسندگان
چکیده
منابع مشابه
A Density Functional Theory Study of Boron Nitride Nano-Ribbons
The electronic and structural properties of pristine and carbon doped (C-doped) boron nitride nano-ribbons(BNNRs) have been studied employing density functional theory (DFT) calculations. Total energies, gapenergies, dipole moments, and quadrupole coupling constants (qcc) have been calculated in the optimizedstructures of the investigated BNNRs. The results indicated that the stability and gap ...
متن کاملa density functional theory study of boron nitride nano-ribbons
the electronic and structural properties of pristine and carbon doped (c-doped) boron nitride nano-ribbons(bnnrs) have been studied employing density functional theory (dft) calculations. total energies, gapenergies, dipole moments, and quadrupole coupling constants (qcc) have been calculated in the optimizedstructures of the investigated bnnrs. the results indicated that the stability and gap ...
متن کاملA Density Functional Theory Study of Structure of Phosphonic Acid
The molecular structure of the stable conformation of phosphonic acid in gas phase has beencomputed by employing complete geometry optimization in Density Functional Theory(DFT) methods. The methods used for calculations are B3LYP, BP86 and B3PW91 that havebeen studied in two series of basis sets: D95** and 6-31+G(d,p) for hydrogen and oxygenatoms; LANL2DZ for phosphorus. Bond lengths and angle...
متن کاملA Density Functional Theory Study of Boron Nitride Nano - Ribbons
The electronic and structural properties of pristine and carbon doped (C-doped) boron nitride nano-ribbons (BNNRs) have been studied employing density functional theory (DFT) calculations. Total energies, gap energies, dipole moments, and quadrupole coupling constants (qcc) have been calculated in the optimized structures of the investigated BNNRs. The results indicated that the stability and g...
متن کاملDensity Functional Theory Studies of Defects in the (5,5) Silicon Nanotube
We have performed density functional theory (DFT) calculations to investigate the properties of defect in arepresentative armchair model of silicon nanotubes (SiNTs). To this aim, the structures of pristine and defective(5,5) SiNTs have been optimized and the properties such as bond lengths, total energies, binding energies,.formation energies, gap energies, and dipole moments have been evaluat...
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ژورنال
عنوان ژورنال: Journal of Physics: Condensed Matter
سال: 2006
ISSN: 0953-8984,1361-648X
DOI: 10.1088/0953-8984/18/39/016