Cobalt-doped ZnO nanocrystals: quantum confinement and surface effects from ab initio methods

2013 ◽  
Vol 15 (38) ◽  
pp. 15863 ◽  
Author(s):  
Aline L. Schoenhalz ◽  
Gustavo M. Dalpian
Keyword(s):  
Ab Initio ◽  
Quantum Confinement ◽  
Surface Effects ◽  
Ab Initio Methods ◽  
Zno Nanocrystals ◽  
Doped Zno

Role of quantum confinement and hyperfine splitting in lithium-doped ZnO nanocrystals

2008 ◽  
Vol 78 (19) ◽  
Author(s):  
Hyunwook Kwak ◽  
Murilo L. Tiago ◽  
Tzu-Liang Chan ◽  
James R. Chelikowsky
Keyword(s):  
Quantum Confinement ◽  
Hyperfine Splitting ◽  
Zno Nanocrystals ◽  
Doped Zno

Determination of acidic dissociation constants of L-phenylalanyl-glycine and L-alanyl-L-alanine in water using ab initio methods

2014 ◽  
Vol 2 (42) ◽  
pp. 263-263
Author(s):  
Farhoush Kiani ◽  
Mahmoud Tajbakhsh ◽  
Fereydoon Ashrafi ◽  
Nesa Shafiei ◽  
Azar Bahadori ◽  
...  
Keyword(s):  
Ab Initio ◽  
Dissociation Constants ◽  
Ab Initio Methods ◽  
Acidic Dissociation

Study of the structure and stability of aqua ions La(H2O) n 3+ (n = 8, 9) by ab initio methods

2008 ◽  
Vol 53 (8) ◽  
pp. 1249-1255 ◽  
Author(s):  
V. Yu. Buz’ko ◽  
I. V. Sukhno ◽  
M. B. Buz’ko ◽  
A. A. Polushin ◽  
V. T. Panyushkin
Keyword(s):  
Ab Initio ◽  
Ab Initio Methods ◽  
Structure And Stability

Magnetic Phase Diagram of Transition Metal Doped ZnO from Density Functional Theory Calculations and Monte Carlo Simulations

2010 ◽  
Vol 1260 ◽  
Author(s):  
Sanjeev K. Nayak ◽  
Heike C. Herper ◽  
Peter Entel
Keyword(s):  
Monte Carlo ◽  
Curie Temperature ◽  
Monte Carlo Simulations ◽  
Ab Initio ◽  
Density Functional ◽  
Magnetic Phase Diagram ◽  
Density Functional Theory Calculations ◽  
Antiferromagnetic Coupling ◽  
Doped Zno ◽  
Co Concentrations

AbstractTransition metals doped ZnO are possible candidates for multiferroics. Here, we have investigated the evolution of ferromagnetism due to Co dopants. The magnetic properties have been studied for Co concentrations from 0 to 100% by using ab-initio methods, i.e., KKR Green's function techniques. In order to estimate the Curie temperature we have performed Monte Carlo simulations with ab-initio calculated exchange parameters.From our calculations the onset of ferromagnetism occurs between 5 to 20% of Co depending on the numerical details of KKR method used. For Co concentrations larger than 50% the system is dominated by antiferromagnetic coupling and no Curie temperature can be obtained.

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