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      Structural, elastic, thermodynamic and lattice dynamic properties of Pr X ( X = Sb, Bi)

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          Abstract

          First principles calculations for rare earth compounds PrSb and PrBi in NaCl(B1), CsCl(B2), ZB(B3), WC(Bh) and CuAu(L1 o) structures have been performed using density functional theory within the generalized gradient approximation. For the total-energy calculation, the projected augmented plane-wave implementation of the Vienna ab-initio simulation package has been used. Our structural results are consistent with the available experimental and other theoretical data. The phonon dispersion curves and corresponding one-phonon density of states (DOS) for both compounds are also computed in NaCl(B1) structure which is energetically more stable than the other structures. In addition to these properties, the temperature/pressure variation of the volume, thermal expansion coefficient, heat capacity are calculated in over wide pressure and temperature ranges.

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          Structural, elastic, thermodynamic and lattice dynamic properties of Pr X ( X  = Sb, Bi)

           Belgin Kocak,  Yasemin Ciftci (corresponding) ,  Kemal Colakoglu (2013)
          First principles calculations for rare earth compounds PrSb and PrBi in NaCl(B1), CsCl(B2), ZB(B3), WC(Bh) and CuAu(L1 o ) structures have been performed using density functional theory within the generalized gradient approximation. For the total-energy calculation, the projected augmented plane-wave implementation of the Vienna ab-initio simulation package has been used. Our structural results are consistent with the available experimental and other theoretical data. The phonon dispersion curves and corresponding one-phonon density of states (DOS) for both compounds are also computed in NaCl(B1) structure which is energetically more stable than the other structures. In addition to these properties, the temperature/pressure variation of the volume, thermal expansion coefficient, heat capacity are calculated in over wide pressure and temperature ranges.
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            Author and article information

            Journal
            ijmr
            International Journal of Materials Research
            Carl Hanser Verlag
            1862-5282
            2195-8556
            2013
            : 104
            : 1
            : 99-108
            Affiliations
            a Department of Physics, Gazi University, Ankara, Turkey
            b Department of Physics, Aksaray University, Aksaray, Turkey
            Author notes
            [] Correspondence address, Yasemin Oztekin Ciftci, Gazi University, Department of Physics, Teknikokullar06500, AnkaraTurkey, Tel.: +90-312-2021266, Fax: +90-312-2122279, Email: yasemin@ 123456gazi.edu.tr
            Article
            MK110831
            10.3139/146.110831
            © 2013, Carl Hanser Verlag, München
            Page count
            References: 50, Pages: 10
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