Wang-Landau Monte Carlo formalism applied to ferroelectrics
Bin-Omran, S. . 2016
The Wang-Landau Monte Carlo algorithm is implemented within an effective Hamiltonian approach and<br />
applied to BaTiO3 bulk. The density of states obtained by this approach allows a highly accurate and<br />
straightforward calculation of various thermodynamic properties, including phase transition temperatures, as<br />
well as polarization, dielectric susceptibility, specific heat, and electrocaloric coefficient at any temperature. This<br />
approach yields rather smooth data even near phase transitions and provides direct access to entropy and free<br />
energy, which allow us to compute properties that are typically unaccessible by atomistic simulations. Examples<br />
of such latter properties are the nature (i.e., first order versus second order) of the phase transitions for different<br />
supercell sizes and the thermodynamic limit of the Curie temperature and latent heat.
Using the first-principles densityfunctionalcalculations,thestructural,electronicandmagneticprop-<br />
erties oftheFe2XAl (X¼Cr,Mn,Ni)compoundsinboththeHg2CuTi andCu2MnAl-type…
The structural,electronic,magneticandelasticpropertiesoftheternarychalcogenidesKMnQ2 (Q¼O, S,<br />
Se, Te)crystalswereinvestigatedbymeansofspin-…
The structural, electronic, elastic, thermoelectric and thermodynamic properties of NbMSb<br />
(M ¼ Fe, Ru, Os) half heusler compounds are reported. The full-potential linearized<…