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Structural, Thermodynamic and Phonon Properties of SbSI and SbSBr Single Crystals
E. Kilit Dogan,M. Aycibin,S. Erden Gulebaglan,M. N. Secuk,B. Erdinc,H. Akkus 한국물리학회 2013 THE JOURNAL OF THE KOREAN PHYSICAL SOCIETY Vol.63 No.11
The structural, dynamical and thermodynamic properties of antimony sulfoiodide (SbSI) and antimonysulfobromide (SbSBr) are investigated by using an ab-initio pseudopotential method applyingdensity functional theory (DFT) within the local density approximation (LDA). The dynamicalproperties, such as the phonon dispersion and the phonon density of states, are calculated. Makinga factor group analysis we classify the phonon modes. Moreover, the thermodynamic properties,such as the entropy and the constant-volume specific heat, as functions of temperature and thephonon contribution to the free energy and the internal energy are calculated.
E. Kilit Dogan,H. Yurtseven 한국물리학회 2019 Current Applied Physics Vol.19 No.10
The temperature dependence of the magnetization for DMFeNi and DMFeCu is calculated by the molecular field theory and it is also analyzed as functions of temperature and the magnetic field by the power-law formulae close to the phase transitions in these compounds by using the observed data from the literature. From the analysis, values of the critical exponents (temperature-induced order parameter at H=100 Oe) and (field-induced order parameter at T=2 K) are deduced. Also, using the observed M-H data, magnetic susceptibility is calculated as a function of the magnetic field for DMFeNi and DMFeCu. Regarding the thermal properties of MOFs, the specific heat of DMFeFe, as an example, is calculated by an Ising model superimposed on an Einstein and/or Debye model using the observed CP data from the literature. Our analyses and calculations indicate a nearly second order (or weakly first order) transition for the heterometallics studied here.