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

Materials ◽  
2017 ◽  
Vol 10 (2) ◽  
pp. 172 ◽  
Author(s):  
Lars Kreutzburg ◽  
Christian Hübner ◽  
Hauke Paulsen
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Spin Crossover ◽  
Spin Crossover Complexes

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.

scholarly journals Diffusion quantum Monte Carlo and density functional calculations of the structural stability of bilayer arsenene

2018 ◽  
Vol 148 (21) ◽  
pp. 214706 ◽  
Author(s):  
Yelda Kadioglu ◽  
Juan A. Santana ◽  
H. Duygu Özaydin ◽  
Fatih Ersan ◽  
O. Üzengi Aktürk ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Structural Stability ◽  
Density Functional Calculations ◽  
Quantum Monte Carlo ◽  
Density Functional

Structure of AgI-doped Ge–In–S glasses: Experiment, reverse Monte Carlo modelling, and density functional calculations

2012 ◽  
Vol 192 ◽  
pp. 7-15 ◽  
Author(s):  
A. Chrissanthopoulos ◽  
P. Jóvári ◽  
I. Kaban ◽  
S. Gruner ◽  
T. Kavetskyy ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Reverse Monte Carlo
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