scholarly journals Communication: A global hybrid generalized gradient approximation to the exchange-correlation functional that satisfies the second-order density-gradient constraint and has broad applicability in chemistry

2011 ◽  
Vol 135 (19) ◽  
pp. 191102 ◽  
Author(s):  
Roberto Peverati ◽  
Donald G. Truhlar
Keyword(s):  
Density Gradient ◽  
Second Order ◽  
Generalized Gradient ◽  
Exchange Correlation ◽  
Generalized Gradient Approximation ◽  
Broad Applicability ◽  
Gradient Constraint

MAGNETIC MAP OF MnNi ALLOYED MONOLAYER ON Cu(001) SUBSTRATE: AB-INITIO CALCULATIONS

2010 ◽  
Vol 09 (06) ◽  
pp. 619-622
Author(s):  
BOTHINA A. HAMAD
Keyword(s):  
Density Functional ◽  
Theoretical Study ◽  
Magnetic Moments ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Exchange Correlation ◽  
Generalized Gradient Approximation ◽  
Exchange Correlation Potential ◽  
The Density Functional Theory ◽  
Correlation Potential

In this work, a theoretical study of the structural, electronic and magnetic properties are presented for Mn 0.5 Ni 0.5 alloyed overlayer adsorbed on Cu (001) surface. The calculations were performed using the density functional theory (DFT) and the exchange-correlation potential was treated by the generalized gradient approximation (GGA). The system was fully relaxed except for the central layer, which yields to outward relaxations and inward Mn and Ni surface atoms, respectively in the ferromagnetic and antiferromagnetic configurations. The in-plane ferromagnetic configuration was found to be more stable than the antiferromagnetic one by 25 meV/atom. The local magnetic moments of Mn atoms were found to be about 4 μ B , whereas those of the Ni atoms where found to be 0.46 μ B .

Density Functional Calculations on Electronic and Magnetic Properties of Fe-Pt Systems

2005 ◽  
Vol 475-479 ◽  
pp. 3103-3106 ◽  
Author(s):  
You Song Gu ◽  
Jian He ◽  
Zhen Ji ◽  
Xiao Yan Zhan ◽  
Yue Zhang ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Magnetic Moment ◽  
Electronic Structures ◽  
Density Functional ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Exchange Correlation ◽  
Generalized Gradient Approximation ◽  
Experimental Values ◽  
Pseudo Potential

The electronic structures and magnetic properties of Fe-Pt systems were calculated by CASTEP codes, which employed density functional theory, generalized gradient approximation (GGA), Perdew Burke Ernzerh exchange correlation, Pulay density-mixing scheme and Ultra Soft pseudo potential. The band structures and density of states (DOS) were calculated, together with band populations and magnetic properties. The calculated results of α-Fe show the validatiy of this method in predication magnetic properties. It is found that as the Pt concentration increases, Fe 4s and 3d electrons decrease while 4p electrons increase, and the magnetic moment of Fe atom increases. Pt atoms also contribute to the magnetic moment due to polarization. The calculated magnetization agrees with experimental values quite well.

BINDING ENERGIES FOR OXYGEN ON TRANSITION METAL SURFACES

2009 ◽  
Vol 16 (02) ◽  
pp. 291-296 ◽  
Author(s):  
N. V. PETROVA ◽  
I. N. YAKOVKIN
Keyword(s):  
Catalytic Properties ◽  
Dft Method ◽  
Binding Energies ◽  
Unified Approach ◽  
Generalized Gradient ◽  
Exchange Correlation ◽  
Generalized Gradient Approximation ◽  
Exchange Correlation Potential ◽  
Transition Metal Surfaces ◽  
Correlation Potential

The binding energies and related energies of associative desorption for oxygen on close-packed ( W (110), Mo (110), and Ru (0001)) and furrowed ( W (112), Mo (112), and [Formula: see text]) surfaces have been calculated by DFT method with generalized gradient approximation for exchange-correlation potential in the revised-Perdew–Burke–Ernzerhof form. The unified approach allows one for a direct comparison of calculated binding energies for different transition metals and different surface geometries, thus revealing the trends that are essential for catalytic properties of surfaces with adsorbed oxygen layers.

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