Structural properties of amorphous selenium: An ab initio molecular-dynamics simulation

2010 ◽  
Vol 47 (4) ◽  
pp. 934-939 ◽  
Author(s):  
J.A. Reyes-Retana ◽  
Ariel A. Valladares
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Structural Properties ◽  
Amorphous Selenium ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics

scholarly journals Ab initio molecular dynamics simulation of hydrogen fluoride at several thermodynamic states

2003 ◽  
Vol 118 (8) ◽  
pp. 3639-3645 ◽  
Author(s):  
Markus Kreitmeir ◽  
Helmut Bertagnolli ◽  
Jens Jørgen Mortensen ◽  
Michele Parrinello
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Hydrogen Fluoride ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics

Structural Properties of Iron Nitride on Cu(100): an Ab-initio Molecular Dynamics study

2011 ◽  
Vol 1290 ◽  
Author(s):  
Dodi Heryadi ◽  
Udo Schwingenschlögl
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Structural Properties ◽  
Nitride Layer ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Iron Nitrides ◽  
Iron Nitride ◽  
Magnetic Storage ◽  
Reconstructed Surface

ABSTRACTDue to their potential applications in magnetic storage devices, iron nitrides have been a subject of numerous experimental and theoretical investigations. Thin films of iron nitride have been successfully grown on different substrates. To study the structural properties of a single monolayer film of FeN we have performed an ab-initio molecular dynamics simulation of its formation on a Cu(100) substrate. The iron nitride layer formed in our simulation shows a p4gm(2x2) reconstructed surface, in agreement with experimental results. In addition to its structural properties, we are also able to determine the magnetization of this thin film. Our results show that one monolayer of iron nitride on Cu(100) is ferromagnetic with a magnetic moment of 1.67μB.

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