scholarly journals Toward accurate reaction energetics for molecular line growth at surface: Quantum Monte Carlo and density functional theory calculations

2009 ◽  
Vol 131 (21) ◽  
pp. 214708 ◽  
Author(s):  
Yosuke Kanai ◽  
Noboru Takeuchi
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo ◽  
Quantum Monte Carlo ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Molecular Line ◽  
Functional Theory

scholarly journals Structural, Electronic, and Magnetic Properties of Mn4N Perovskite: Density Functional Theory Calculations and Monte Carlo Study

2019 ◽  
Vol 33 (5) ◽  
pp. 1507-1512 ◽  
Author(s):  
A. Azouaoui ◽  
M. El Haoua ◽  
S. Salmi ◽  
A. El Grini ◽  
N. Benzakour ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo ◽  
Magnetic Properties ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Generalized Gradient ◽  
Critical Temperatures ◽  
Metallic Behavior ◽  
Functional Theory ◽  
Electronic And Magnetic Properties

AbstractIn this paper, we have studied the structural, electronic, and magnetic properties of the cubic perovskite system Mn4N using the first principles calculations based on density functional theory (DFT) with the generalized gradient approximation (GGA). The obtained data from DFT calculations are used as input data in Monte Carlo simulation with a mixed spin-5/2 and 1 Ising model to calculate the magnetic properties of this compound, such as the total, partial thermal magnetization, and the critical temperatures (TC). The obtained results show that Mn4N has a ferrimagnetic structure with two different sites of Mn in the lattice and presents a metallic behavior. The obtained TC is in good agreement with experimental results.

scholarly journals Quantum Monte Carlo studies of density functional theory

2003 ◽  
Vol 62 (3-6) ◽  
pp. 463-470 ◽  
Author(s):  
Maziar Nekovee ◽  
W.Matthew C. Foulkes ◽  
Richard J. Needs
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo ◽  
Quantum Monte Carlo ◽  
Density Functional ◽  
Functional Theory ◽  
Monte Carlo Studies
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