Monte Carlo simulations for 1- and 2D spin crossover compounds using the atom–phonon coupling model

Polyhedron ◽  
2009 ◽  
Vol 28 (9-10) ◽  
pp. 1684-1687 ◽  
Author(s):  
Aurelian Rotaru ◽  
Adrian Carmona ◽  
Flavien Combaud ◽  
Jorge Linares ◽  
Alexandru Stancu ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Spin Crossover ◽  
Coupling Model ◽  
Phonon Coupling

Metastable states at low temperature in spin crossover compounds in the framework of the atom-phonon coupling model

Polyhedron ◽  
2011 ◽  
Vol 30 (18) ◽  
pp. 3186-3188 ◽  
Author(s):  
A. Gindulescu ◽  
A. Rotaru ◽  
J. Linares ◽  
M. Dimian ◽  
J. Nasser
Keyword(s):  
Low Temperature ◽  
Spin Crossover ◽  
Coupling Model ◽  
Metastable States ◽  
Phonon Coupling

Analysis of spin crossover nanochains using parabolic approximation in the framework of atom–phonon coupling model

2015 ◽  
Vol 476 ◽  
pp. 61-70 ◽  
Author(s):  
D. Chiruta ◽  
C.-M. Jureschi ◽  
J. Linares ◽  
J. Nasser ◽  
A. Rotaru
Keyword(s):  
Spin Crossover ◽  
Coupling Model ◽  
Phonon Coupling ◽  
Parabolic Approximation

scholarly journals Monte-Carlo simulations of spin-crossover phenomena based on a vibronic Ising-like model with realistic parameters

2015 ◽  
Vol 17 (10) ◽  
pp. 6801-6808 ◽  
Author(s):  
Hong-Zhou Ye ◽  
Chong Sun ◽  
Hong Jiang
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Intermolecular Interactions ◽  
Spin Crossover ◽  
Thermal Hysteresis

A new vibronic Ising-like model considering harmonic stretching-and-bending intermolecular interactions with realistic parameters describes thermal hysteresis in spin-crossover phenomena well.

scholarly journals Cooperativity of Spin Crossover Complexes: Combining Periodic Density Functional Calculations and Monte Carlo Simulations

2017 ◽  
Author(s):  
Lars Kreutzburg ◽  
Christian G. Hübner ◽  
Hauke Paulsen
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Density Functional ◽  
Spin Crossover ◽  
Spin Transition ◽  
Functional Theory ◽  
Calculational Procedure ◽  
Spin Crossover Complexes ◽  
The Individual ◽  
Good Agreement

The total enthalpies of the 16 different spin configurations that can be realized in the unit cell of the archetype spin crossover complex [Fe(phen)2(NCS)2] (phen=1,2-phenanthroline) were calculated applying periodic density functional theory combined with the Hubbard model and the Grimme-D2 dispersion correction (DFT+U/D2). The obtained enthalpy differences between the individual spin configurations were used to determine spin couplings of an Ising-like model and subsequent Monte Carlo simulations for this model allowed to estimate the phenomenological interaction parameter Г of the Slichter-Drickamer model, which is commonly used to describe the cooperativity of the spin transition. The calculational procedure described here, which led to an estimate of about 3 kJ/mol−1 for Г, in good agreement with experiment, may be used to predict from first principles how modifications of spin crossover complexes can change the character of the spin transition from gradual to abrupt and vice versa.

Size and pressure effects in the atom-phonon coupling model for spin crossover compounds

2008 ◽  
Vol 103 (7) ◽  
pp. 07B908 ◽  
Author(s):  
Aurelian Rotaru ◽  
Jorge Linares ◽  
Epiphane Codjovi ◽  
Jamil Nasser ◽  
Alexandru Stancu
Keyword(s):  
Spin Crossover ◽  
Coupling Model ◽  
Pressure Effects ◽  
Phonon Coupling

scholarly journals Simulations of Edge Effect in 1D Spin Crossover Compounds by Atom-Phonon Coupling Model

2016 ◽  
Vol 738 ◽  
pp. 012052
Author(s):  
J Linares ◽  
D Chiruta ◽  
C M Jureschi ◽  
Y Alayli ◽  
C O Turcu ◽  
...  
Keyword(s):  
Edge Effect ◽  
Spin Crossover ◽  
Coupling Model ◽  
Phonon Coupling

Phase diagram of two-dimensional spin crossover systems using the atom-phonon coupling model

2011 ◽  
Vol 109 (7) ◽  
pp. 07B102 ◽  
Author(s):  
M. Paez Espejo ◽  
A. Gîndulescu ◽  
J. Linares ◽  
J. Nasser ◽  
M. Dimian
Keyword(s):  
Phase Diagram ◽  
Spin Crossover ◽  
Coupling Model ◽  
Two Dimensional ◽  
Phonon Coupling

scholarly journals Analysis of phase transitions in spin-crossover compounds by using atom – phonon coupling model

2011 ◽  
Vol 268 ◽  
pp. 012007 ◽  
Author(s):  
A Gîndulescu ◽  
A Rotaru ◽  
J Linares ◽  
M Dimian ◽  
J Nasser
Keyword(s):  
Phase Transitions ◽  
Spin Crossover ◽  
Coupling Model ◽  
Phonon Coupling
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