Structural, vibrational and thermodynamic properties of AgnCu34−nnanoparticles
نویسندگان
چکیده
منابع مشابه
Structural and thermodynamic properties of Alumina
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...
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متن کاملstructural and thermodynamic properties of alumina
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...
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ژورنال
عنوان ژورنال: Journal of Physics: Condensed Matter
سال: 2009
ISSN: 0953-8984,1361-648X
DOI: 10.1088/0953-8984/21/8/084220