scholarly journals High pressure chemistry of thioaldehydes: A first-principles molecular dynamics study

2016 ◽  
Vol 145 (19) ◽  
pp. 194506 ◽  
Author(s):  
Yaoting Zhang ◽  
Nicholas J. Mosey
Keyword(s):  
Molecular Dynamics ◽  
High Pressure ◽  
First Principles ◽  
First Principles Molecular Dynamics

scholarly journals First principles molecular dynamics simulations of high-pressure melting of diamond

2020 ◽  
Author(s):  
Kien Nguyen-Cong ◽  
Ashley S. Williams ◽  
Jonathan T. Willman ◽  
Anatoly B. Belonoshko ◽  
Ivan I. Oleynik
Keyword(s):  
Molecular Dynamics ◽  
High Pressure ◽  
Molecular Dynamics Simulations ◽  
First Principles ◽  
Pressure Melting ◽  
Dynamics Simulations ◽  
First Principles Molecular Dynamics

scholarly journals The role of 2D/3D spin-polarization interactions in hybrid copper hydroxide acetate: new insights from first-principles molecular dynamics

2017 ◽  
Vol 8 ◽  
pp. 857-860 ◽  
Author(s):  
Ziyad Chaker ◽  
Guido Ori ◽  
Mauro Boero ◽  
Carlo Massobrio
Keyword(s):  
Molecular Dynamics ◽  
High Pressure ◽  
Spin Polarization ◽  
First Principles ◽  
Applied Pressure ◽  
Ferromagnetic State ◽  
Copper Hydroxide ◽  
Inorganic Layers ◽  
First Principles Molecular Dynamics

The magnetic properties response of the layered hybrid material copper hydroxide acetate Cu2(OH)3CH3COO·H2O is studied as a function of the applied pressure within first-principles molecular dynamics. We are able to elucidate the interplay between the structural properties of this material and its magnetic character, both at the local (atomic) level and at the bulk level. We performed a detailed analysis of the intralayer spin configurations occurring for each value of the imposed projection along the z-axis for the total spin and of the applied pressure. The transition from an antiferromagnetic to a ferromagnetic state at high pressure (above 3 GPa) goes along with a vanishing difference between the spin polarizations pertaining to each layer. Therefore, at high pressure, copper hydroxide acetate is a ferromagnet with no changes of spin polarization in the direction perpendicular to the inorganic layers.

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