Theoretical study of the phonon properties of SrS

doi:10.1016/j.mseb.2009.03.013

Materials Science and Engineering: B

Volume 162, Issue 2, 25 May 2009, Pages 116-119

https://doi.org/10.1016/j.mseb.2009.03.013 Get rights and content

Abstract

Using an ab initio pseudopotential method within a generalized gradient approximation of the density functional theory, the structural, electronic, and phonon properties of SrS in the B1 (NaCl) and B2 (CsCl) structures have been studied. The calculated lattice constants, static bulk modulus, and first-order pressure derivative of the bulk modulus are reported for both the B1 and B2 structures and compared with previous experimental and theoretical calculations. Electronic band structures and densities of states have been derived for SrS. Subsequently, a linear-response approach to the density functional theory is used to derive the phonon frequencies and densities of states.

Introduction

Alkaline-earth chalcogenides are technologically important materials having a wide range of applications ranging from catalysis to microelectronics [1], [2], [3]. Under normal conditions, these compounds crystallize in the NaCl-type (B1) structure, with sixfold coordination, and are insulators. With the application of pressure, these compounds undergo a structural phase transition to the CsCl-type (B2) structure, with eightfold coordination. Among the alkaline-earth chalcogenides, very little information is available for Strontium Sulfide. SrS has been found to undergo a first-order phase transition from the B1 structure to the B2 structure at 18 GPa, as shown by X-ray diffraction experiments [4]. In addition, considerable progress has been made in the theoretical description of its structural phase transformation under pressure, its electronic, optical, and elastic properties, and the volume dependence of energy gap of SrS [5], [6], [7], [8], [9], [10], [11], [12], [13], [14], [15], [16]. Phonon properties of solids are important because they are closely associated with various fundamental solid-state properties, such as thermal expansion, specific heat, electron-phonon interaction, heat conduction, and thermal conduction of the lattice. To the best of my knowledge, the phonon properties of SrS have not been studied using the density functional theory. The aim of the present work is to investigate the structural, electronic, and dynamic properties of SrS by using the density functional theory. The band structure is obtained from the application of the plane-wave pseudopotential method within the generalized gradient approximation (GGA). These results are used, within a linear-response approach, to calculate the phonon dispersion curves and the densities of states.

Section snippets

Method

The calculations were carried out using a plane-wave pseudopotential scheme within the density functional theory as implemented in the Quantum-ESPRESSO package [17]. The generalized gradient correction to exchange correlation potential, suggested by Perdew and Wang [18], was used with the ultrasoft pseudopotentials available in the software. The electronic wave functions were expanded using a basis set of plane waves up to the kinetic energy cutoffs of 70 Ryd for the B1 and B2 phases.

Results

First the equilibrium lattice parameters of SrS in the B1 and B2 structures have been calculated using the habitual minimization procedure. The total energy is calculated for different values of the lattice constant, and the equilibrium corresponds to the lowest value of the total energy. In the next step, these energy values have been fitted to the Murnaghan equation of state [21] to obtain the lattice constants, $a$ , the static bulk modulus at zero pressure, B, and the first-order pressure

Conclusions

In this work, using an ab initio pseudopotential method within a GGA of the density functional theory, the structural and dynamic properties of SrS have been calculated. Specifically, the lattice parameters are in excellent agreement with the experiments, and the bulk modulus is closer to a few other theoretical works. The gap between the top of the valence band and the bottom of the conduction band is indirect: ( $Γ - X$ ) in the B1 phase and ( $M - Γ$ ) in the B2 phase. From the phonon-dispersion

Acknowledgment

This work was supported by the Gazi University Research Project Unit under project no. 05/2007-18.

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Theoretical study of the phonon properties of SrS

Abstract

Introduction

Section snippets

Method

Results

Conclusions

Acknowledgment

J. Phys. Chem. Solids

Physica B

Physica B

Chin. Phys. B

Comput. Mater. Sci.

J. Mol. Struct.: THEOCHEM

Phys. Stat. Sol. B

Appl. Surf. Sci.

Phys. Stat. Sol. A

Phys. Rev. B

Phys. Stat. Sol. B

Phys. Rev. B

Phys. Rev. B

Int. J. Quant. Chem.

J. Phys. C: Solid State Phys.