TY - JOUR
T1 - Steric effect on the M site of nanolaminate compounds MSnC (M = Ti, Zr, Hf andNb)
AU - Kanoun, M.B.
AU - Goumri-Said, S.
AU - Jaouen, M.
PY - 2009/1/1
Y1 - 2009/1/1
N2 - In this paper we report calculations based on an all electron ab initio full-potential linearized augmented plane-wave method using the generalized gradient approximation within the density functional theory to determine the structures of TiSnC, ZrSnC, HfSnC and NbSnC. The lattice constants obtained after geometry optimization are in good agreement with experimental data. It is observed from these results that there exists a steric effect on the M site. For M atoms with atomic radius (Zr, Hf) larger than that of tin, the polyhedra (octahedron and trigonal prism) constituting the unit cell are less distorted compared to those related to M atoms with atomic radius (Ti, Nb) similar to that of tin. The computed values for the bulk modulus of these ternary carbides are predicted to be about 69% of those of the corresponding binary carbides MC. The analysis of the projected local density of states shows that the major hybrids come from M (M = Ti, Zr, Hf, Nb) d and C p states.
AB - In this paper we report calculations based on an all electron ab initio full-potential linearized augmented plane-wave method using the generalized gradient approximation within the density functional theory to determine the structures of TiSnC, ZrSnC, HfSnC and NbSnC. The lattice constants obtained after geometry optimization are in good agreement with experimental data. It is observed from these results that there exists a steric effect on the M site. For M atoms with atomic radius (Zr, Hf) larger than that of tin, the polyhedra (octahedron and trigonal prism) constituting the unit cell are less distorted compared to those related to M atoms with atomic radius (Ti, Nb) similar to that of tin. The computed values for the bulk modulus of these ternary carbides are predicted to be about 69% of those of the corresponding binary carbides MC. The analysis of the projected local density of states shows that the major hybrids come from M (M = Ti, Zr, Hf, Nb) d and C p states.
UR - http://www.scopus.com/inward/record.url?scp=63649142596&partnerID=8YFLogxK
U2 - 10.1088/0953-8984/21/4/045404
DO - 10.1088/0953-8984/21/4/045404
M3 - Article
AN - SCOPUS:63649142596
SN - 0953-8984
VL - 21
JO - Journal of Physics: Condensed Matter
JF - Journal of Physics: Condensed Matter
IS - 4
ER -