TY - JOUR
T1 - A density-functional study on the electronic and vibrational properties of layered antimony telluride
AU - P Stoffel, Ralf
AU - L Deringer, Volker
AU - Simon, Ronnie E.
AU - Hermann, Raphäel P.
AU - Dronskowski, Richard
N1 - Publisher Copyright:
© 2015 IOP Publishing Ltd.
PY - 2015/3/4
Y1 - 2015/3/4
N2 - We present a comprehensive survey of electronic and lattice-dynamical properties of crystalline antimony telluride (Sb2Te3). In a first step, the electronic structure and chemical bonding have been investigated, followed by calculations of the atomic force constants, phonon dispersion relationships and densities of states. Then, (macroscopic) physical properties of Sb2Te3 have been computed, namely, the atomic thermal displacement parameters, the Grüneisen parameter γ, the volume expansion of the lattice, and finally the bulk modulus B. We compare theoretical results from three popular and economic density-functional theory (DFT) approaches: the local density approximation (LDA), the generalized gradient approximation (GGA), and a posteriori dispersion corrections to the latter. Despite its simplicity, the LDA shows excellent performance for all properties investigated - including the Grüneisen parameter, which only the LDA is able to recover with confidence. In the absence of computationally more demanding hybrid DFT methods, the LDA seems to be a good choice for further lattice dynamical studies of Sb2Te3 and related layered telluride materials.
AB - We present a comprehensive survey of electronic and lattice-dynamical properties of crystalline antimony telluride (Sb2Te3). In a first step, the electronic structure and chemical bonding have been investigated, followed by calculations of the atomic force constants, phonon dispersion relationships and densities of states. Then, (macroscopic) physical properties of Sb2Te3 have been computed, namely, the atomic thermal displacement parameters, the Grüneisen parameter γ, the volume expansion of the lattice, and finally the bulk modulus B. We compare theoretical results from three popular and economic density-functional theory (DFT) approaches: the local density approximation (LDA), the generalized gradient approximation (GGA), and a posteriori dispersion corrections to the latter. Despite its simplicity, the LDA shows excellent performance for all properties investigated - including the Grüneisen parameter, which only the LDA is able to recover with confidence. In the absence of computationally more demanding hybrid DFT methods, the LDA seems to be a good choice for further lattice dynamical studies of Sb2Te3 and related layered telluride materials.
KW - antimony telluride
KW - electronic structure
KW - vibrational properties
UR - http://www.scopus.com/inward/record.url?scp=84922566785&partnerID=8YFLogxK
U2 - 10.1088/0953-8984/27/8/085402
DO - 10.1088/0953-8984/27/8/085402
M3 - Article
AN - SCOPUS:84922566785
SN - 0953-8984
VL - 27
JO - Journal of Physics Condensed Matter
JF - Journal of Physics Condensed Matter
IS - 8
M1 - 085402
ER -