Density functional study of the electronic structure and lattice dynamics of SrCl2

A theoretical study of the structural, electronic, optical and lattice dynamical properties of SrCl2 in the cubic fluorite structure has been performed using first-principles calculations. The calculated ground state and elastic properties are in good agreement with the experiments. The calculated band gap is underestimated within the generalized gradient approximation for the exchange and correlation functional. GW calculations have been performed in order to improve the band gap and good agreement with the experiment is obtained. The phonon dispersion relations are discussed in detail in addition to the ground state and elastic properties. Also, the optical properties are computed with DFT corrected by the GW approximation.

[1]  G. Vaitheeswaran,et al.  Calculated structural, elastic and electronic properties of SrCl2 , 2008 .

[2]  A. Bouhemadou,et al.  Structural, electronic and optical properties of SrCl2 under hydrostatic stress , 2008 .

[3]  Olle Eriksson,et al.  Ab initio calculations of the phonon spectra and the thermal expansion coefficients of the 4 d metals , 2008 .

[4]  K. Parlinski.  First-principle lattice dynamics and thermodynamics of crystals , 2007 .

[5]  K. Krämer,et al.  4f–4f and 4f–5d excited states and luminescence properties of Tm2+- doped CaF2, CaCl2, SrCl2 and BaCl2 , 2007 .

[6]  K. Schmalzl.  Volume and pressure dependence of ground-state and lattice-dynamical properties ofBaF2from density-functional methods , 2007 .

[7]  Anna Delin,et al.  First-principles study of elastic properties of CeO2, ThO2 and PoO2 , 2006 .

[8]  B. Cheng,et al.  Absorption, excitation and emission spectra of SrCl2:Eu2+ , 2006 .

[9]  G. Kresse,et al.  Implementation and performance of the frequency-dependent GW method within the PAW framework , 2006 .

[10]  K. Knorr,et al.  Lattice dynamics and elastic properties of PbF$\mathsf{_2}$ and BaF$\mathsf{_2}$ from quantum mechanical calculations , 2004 .

[11]  D. Strauch,et al.  Lattice-dynamical and ground-state properties ofCaF2studied by inelastic neutron scattering and density-functional methods , 2003 .

[12]  S. Lebègue,et al.  Pressure-induced simultaneous metal-insulator and structural-phase transitions in LiH: A quasiparticle study , 2003, cond-mat/0302290.

[13]  S. Lebègue,et al.  Implementation of an all-electron GW approximation based on the projector augmented wave method without plasmon pole approximation: Application to Si, SiC, AlAs, InAs, NaH, and KH , 2003, cond-mat/0301320.

[14]  L. Reining,et al.  Electronic excitations: density-functional versus many-body Green's-function approaches , 2002 .

[15]  Vienna University of Technology,et al.  First-principles study of the ferroelastic phase transition in CaCl 2 , 2001, cond-mat/0110466.

[16]  K. Leinenweber,et al.  Crystal structure and bonding in the high-pressure form of fluorite (CaF2) , 2001 .

[17]  G. Kresse,et al.  From ultrasoft pseudopotentials to the projector augmented-wave method , 1999 .

[18]  Y. Kawazoe,et al.  Parlinski, Li, and Kawazoe Reply: , 1998 .

[19]  Burke,et al.  Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.

[20]  Kresse,et al.  Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. , 1996, Physical review. B, Condensed matter.

[21]  Blöchl,et al.  Projector augmented-wave method. , 1994, Physical review. B, Condensed matter.

[22]  V. Tabakova.  Studies of the emission of SrCl2-Tl single crystals , 1994 .

[23]  V. Tabakova.  Emission spectra of Ge - activated SrCl2 single crystals , 1993 .

[24]  P. Hagenmuller,et al.  Phase equilibrium and ionic conductivity in the PbF2YF3 system , 1983 .

[25]  R. I. Taylor,et al.  A quantitative demonstration of the grain boundary diffusion mechanism for the oxidation of metals , 1982 .

[26]  B. Huberman,et al.  Superionic conductors: Transitions, structures, dynamics , 1979 .

[27]  C. R. A. Catlow,et al.  Brillouin scattering and theoretical studies of high-temperature disorder in fluorite crystals , 1978 .

[28]  C. Sugiura.  K -x-ray spectra and electronic band structures of Mg Cl 2 , Ca Cl 2 , Sr Cl 2 , and Ba Cl 2 , 1974 .

[29]  P. Denham,et al.  The phonon dispersion curves, infra-red and Raman spectra of SrCl2 , 1973 .

[30]  W. Bron,et al.  Elastic constants of EuF2 and SrCl2 , 1971 .

[31]  W. Kohn,et al.  Self-Consistent Equations Including Exchange and Correlation Effects , 1965 .

[32]  L. Hedin.  NEW METHOD FOR CALCULATING THE ONE-PARTICLE GREEN'S FUNCTION WITH APPLICATION TO THE ELECTRON-GAS PROBLEM , 1965 .

[33]  P. Hohenberg,et al.  Inhomogeneous Electron Gas , 1964 .

[34]  S. Pugh.  XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals , 1954 .

[35]  F. Birch.  The Effect of Pressure Upon the Elastic Parameters of Isotropic Solids, According to Murnaghan's Theory of Finite Strain , 1938 .

[36]  H. Mark,et al.  Über das Beugungsvermögen der Atome für Röntgenstrahlen , 1925 .

[37]  F. Moussa,et al.  The lattice dynamics of SrCl2 , 1976 .

[38]  L. Hedin,et al.  Effects of Electron-Electron and Electron-Phonon Interactions on the One-Electron States of Solids , 1969 .