Density functional approach to study structural properties and Electric Field Gradients in rare earth materials

We investigated the effect of spin polarization on the structural properties and gradient of electric field (EFG) on Sn, In, and Cd impurity in RSn$_3$ (R=Sm, Eu, Gd) and RIn$_3$ (R=Tm, Yb, Lu) compounds. The calculations were performed self-consistently using the scalar-relativistic full potential linearized augmented plane wave method. The local density approximations (LDA) and generalized gradient approximation without spin polarization (GGA) and with spin polarization (GGA+SP) to density functional theory were applied. In addition to that we performed some calculations within open core treatment (GGA+open core). It is clearly seen that GGA+SP is successful in predicting the larger lattice parameter and the dramatic drop of EFG for R=(Eu, Yb) relative to other rare earth compounds. This is an indication that spin splitting generated by spin polarization without any modification, is capable of treating properly the highly correlated f electrons in these systems.Comment: 14 Pages, 3 Figures, 5 Table

Ab-initio study of the stability and electronic properties of wurtzite and zinc-blende BeS nanowires

In this work we study the structural stability and electronic properties of the Beryllium sulphide nanowires (NWs) in both zinc blende (ZB) and wurtzite (WZ) phases with triangle and hexagonal cross section, using first principle calculations within plane-wave pseudopotential method. A phenomenological model is used to explain the role of dangling bonds in the stability of the NWs. In contrast to the bulk phase, ZB-NWs with diameter less than 133.3 (angstrom) are found to be less favorable over WZ-NWs, in which the surface dangling bonds (DBs) on the NW facets play an important role to stabilize the NWs. Furthermore, both ZB and WZ NWs are predicted to be semiconductor and the values of the band gaps are dependent on the surface DBs as well as the size and shape of NWs. Finally, we performed atom projected density-of states (PDOSs) analysis by calculating the localized density of states on the surface atoms, as well as on the core and edge atoms.Comment: 9 Pages, 6 Figure

Talc under tension and compression: Spinodal instability, elasticity, and structure

Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/95060/1/jgrb13358.pd