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Site localization of Cd impurities in sapphire
(American Physical Society, 2012-08)
By combining first-principles electronic structure calculations and existing time-differential γ-γ perturbed-angular-correlation experiments we studied the site localization, the local environment, and the electronic ...
Experimental and First-Principles Theoretical Study of Structural and Electronic Properties in Tantalum-Doped In2O3 Semiconductor: Finding a Definitive Hyperfine Interaction Assignment
(American Chemical Society, 2016-03)
In this work we present an experimental and theoretical study from first-principles of the structural, electronic, and hyperfine properties of Ta-doped In2O3 semiconductor. The ab initio electronic structure calculations ...
Electric field gradient study on pure and Cd-doped In(111) surfaces: Correlation between experiments at the atomic scale and first-principles calculations
(American Physical Society, 2019-05-20)
We present a complete all-electron density functional theory/ab initio study of structural and electronic properties at pure In(111) and Cd-doped In(111) surfaces, enabling a deep analysis of the electric field gradient ...
Ab initio LSDA and LSDA+U study of pure and Cd-doped cubic lanthanide sesquioxides
(American Physical Society, 2013-07)
The electronic, structural, and hyperfine properties of pure and Cd-doped lanthanide (Ln) sesquioxides with the cubic bixbyite structure (Ln2O3, Ln ranging from La to Lu) have been studied using the full-potential augmented ...
Structural phase transition study of FePt alloys using ab initio calculation
(Elsevier B.V. Sa, 2009-09-25)
The FePt alloy undergoes the cubic to tetragonal lattice transformation in the ferromagnetic state. We calculated the electronic structure for both cubic and tetragonal structures using the FPLAPW method with APW + lo. ...
Structural phase transition study of FePt alloys using ab initio calculation
(Elsevier B.V. Sa, 2009-09-25)
The FePt alloy undergoes the cubic to tetragonal lattice transformation in the ferromagnetic state. We calculated the electronic structure for both cubic and tetragonal structures using the FPLAPW method with APW + lo. ...
Study of elastic properies of Ti3Al intermetallic compound using the ab initio calculation
(2014)
The elastic properties of a Ti3Al intermetallic compound were studied using full potential (FP LAPW ) with the APW+lo method. The FP-LAPW is among the most accurate band structure calculations currently available and is ...