Add to ORKGWe have studied comparatively the electronic states of disordered (α-phase) and ordered (β-phase) structures of Cu-Zn alloys using the Korringa-Kohn-Rostoker coherent-potential approximation (KKR-CPA) calculations with density functional and general plane-wave pseudopotential calculations with the generalized gradient approximations (GGA). The change of the valence and conduction bands between α and β phase of Cu-Zn alloys is related to the variation in structure and increase in Zn concentration.The density of states for CuZn shows a monotonic decrease near the Fermi energy (EF) with a dip at about 1.7 eV above EF
First-principles methods based on Density functional theory (DFT) are now adopted routinely to calcu...
By the help of density functional theory for a Cu doped ZnS compound the charge density, Fermi surf...
For many years the Korringa-Kohn-Rostoker coherent-potential approximation (KKR-CPA) has been widely...
The unoccupied conduction band and the occupied valence band of α- and β-brass (Cu-Zn) have been stu...
© 2015 Elsevier B.V. The color of Cu-Zn brasses range from the red of copper through bright yellow t...
For many years, density-functional-based calculations for the total energies of substitutionally dis...
We have performed charge self-consistent electronic structure calculations for the ..cap alpha..-pha...
A parameter-free approach to phase stability in Cu-Zn substitutional alloys is shown to describe ord...
We investigate the ordering tendencies of the fee Cu-Ni-Zn system using a recently developed first-p...
International audienceThe color of Cu–Zn brasses range from the red of copper through bright yellow ...
On présente des résultats obtenus dans le modèle du cristal virtuel pour un alliage Cu-Zn dont la co...
The structural and electronic properties of CuI doped with Zn, Ga and Al are investigated using dens...
We report a theoretical study on small copper clusters Cunν (ν= ±1,0,2; n=3-13). We have published ...
The coherent-potential approximation is used to describe the electronic spectrum of disordered alloy...
Density functional alloy theory is used to accurately describe the three core effects controlling th...
First-principles methods based on Density functional theory (DFT) are now adopted routinely to calcu...
By the help of density functional theory for a Cu doped ZnS compound the charge density, Fermi surf...
For many years the Korringa-Kohn-Rostoker coherent-potential approximation (KKR-CPA) has been widely...
The unoccupied conduction band and the occupied valence band of α- and β-brass (Cu-Zn) have been stu...
© 2015 Elsevier B.V. The color of Cu-Zn brasses range from the red of copper through bright yellow t...
For many years, density-functional-based calculations for the total energies of substitutionally dis...
We have performed charge self-consistent electronic structure calculations for the ..cap alpha..-pha...
A parameter-free approach to phase stability in Cu-Zn substitutional alloys is shown to describe ord...
We investigate the ordering tendencies of the fee Cu-Ni-Zn system using a recently developed first-p...
International audienceThe color of Cu–Zn brasses range from the red of copper through bright yellow ...
On présente des résultats obtenus dans le modèle du cristal virtuel pour un alliage Cu-Zn dont la co...
The structural and electronic properties of CuI doped with Zn, Ga and Al are investigated using dens...
We report a theoretical study on small copper clusters Cunν (ν= ±1,0,2; n=3-13). We have published ...
The coherent-potential approximation is used to describe the electronic spectrum of disordered alloy...
Density functional alloy theory is used to accurately describe the three core effects controlling th...
First-principles methods based on Density functional theory (DFT) are now adopted routinely to calcu...
By the help of density functional theory for a Cu doped ZnS compound the charge density, Fermi surf...
For many years the Korringa-Kohn-Rostoker coherent-potential approximation (KKR-CPA) has been widely...