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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.