Strain Effects on Electronic Properties of Boron Nitride Nanoribbons

We investigate the strain effects on the electronic properties of boron nitride nanoribbons （BNNFts） by using firstprinciples calculations. The results show that the energy gap of BNNRs with both armchair edges （A-BNNRs） and zigzag edges （Z-BNNFts） decreases as the strain increases. As strain increases, the energy gaps of Z-BNNRs decrease rapidly as the width increases and reduce significantly to small values, which makes Z-BNNRs change from wide-gap to narrow-gap semiconductors.     

First principles study of structural,magnetic and electronic properties of half-metallic CrO<Subscript>2</Subscript> under pressure

A first-principles tight-binding linear muffin tin orbital (TB-LMTO) method within the local-density approximation is used to calculate the total energy, lattice parameter, bulk modulus, magnetic moment, density of states and energy band structures of half-metallic CrO₂ at ambient as well as at high pressure. The magnetic and structural stabilities are determined from the total energy calculations. From the present study we predict a magnetic transition from ferromagnetic (FM) state to a non-magnetic (NM) state at 65 GPa, which is of second order in nature. We also observe from our calculations that CrO₂ is more stable in tetragonal phase (rutile-type) at ambient conditions and undergoes a transition to an orthorhombic structure (CaCl₂-type) at 9.6 GPa, which is in good agreement with the experimental results. We predict a second structural phase transition from CaCl₂- to fluorite-type structure at 89.6 GPa with a volume collapse of 7.3%, which is yet to be confirmed experimentally. Interestingly, CrO₂ shows half metallicity under ambient conditions. After the first structural phase transition from tetragonal to orthorhombic, half metallicity has been retained in CrO₂ and it vanishes at a pressure of 41.6 GPa. Ferromagnetism is quenched at a pressure of 65 GPa.     

Electric field gradient at Ru nuclei in the series of intermetallic compounds Ce1−xLaxRu2 synthesized at high pressure

Parameters of the electric quadrupole interaction for the first excited state (E=89.7 keV) of ⁹⁹Ru nuclei for a number of the cubic Laves phase compounds Ce_1−xLa_xRu₂, synthesized at high pressure, were determined by the perturbed angular γγ-correlation method. Compounds were synthesized at 8 GPa. It was revealed that the decrease of the average valence of a rare earth ion, caused by the substitution of La for Ce, results in the monotonous decrease of the quadrupole frequency ν_Q from 43.3 MHz for CeRu₂ to 33.1 MHz for LaRu₂.     

First-principle calculation on the structural stability of CeAg

The structural stability of CeAg has been studied by self-consistent full-potential linearized augmented plane wave method (FP_LAPW) based on the density functional theory (DFT). The result shows that the low-temperature phase of CeAg is not a simple tetragonal structure. The degenerate d states at the Fermi level are split because of atomic shifts, which result in the cubic-to-tetragonal transition.     

Kondo lattice behaviour in CePt2(Si1−xSnx)2 alloys

Measurements of electrical resistivity are presented for polycrystalline alloys in the CePt₂(Si_1−xSn_x)₂ system. Results of X-ray diffraction indicate that the tetragonal region of the CePt₂(Si_1−xSn_x)₂ alloy system that is amenable for study only extends up to x=0.3. The resistivity maximum characteristic of a Kondo lattice is observed at a temperature T_max=63 K for the parent compound CePt₂Si₂ and shifts to lower temperatures with increase in Sn content. The compressible Kondo lattice model is applied to describe the results of T_max in terms of the on-site Kondo exchange interaction J and the electron density of states at the Fermi level N(E_F). A value of |JN(E_F)|=0.060±0.009 for the parent compound is obtained from the experimental results.     

Study of arsenic for antimony exchange at the Sb-stabilized GaSb(0 0 1) surface

In this paper we present a first-principle study on the energetics of a single As₂ molecule on GaSb(0 0 1) reconstructed surface. In order to shed light into the mechanisms of anion exchange at the Sb-rich GaSb(0 0 1) surface, we studied firstly As₂ adsorption and then As for Sb exchange. We identify a surface region where both the processes are energetically favored. The results of this twofold analysis can be combined to derive possible reaction paths for the anion exchange process.     

Geometry and electronic properties of single vacancies in achiral carbon nanotubes

An ideal single vacancy can be formed by removing one carbon atom from a hexagonal network. The vacancy is one of the most important defect structures in carbon nanotubes (CNTs). Vacancies can affect the mechanical, chemical, and electronic properties of CNTs. We have systematically investigated single vacancies and their related point defects for achiral, single-walled carbon nanotubes (SWNTs) using first-principles calculations. The structures around single vacancies undergo reconstruction without constraint, forming ground-stateor metastable-state structures. The 5-1DB and 3DB point defects can be formed in armchair CNTS, while the 5-1DB-P and 5-1DB-T point defects can be formed in zigzag CNTs. The related point defects can transform into each other under certain conditions. The formation energies of armchair CNTs change smoothly with the tube radius, while in the case of the 3DB defect, as the radius get larger, the formation energies tend towards a constant value.     

The first principle study on the electronic structure and spin ordering of the rare earth palladium sulfide, EuPd3S4

We have performed relativistic first-principles full-potential linearized augmented plane wave (FLAPW) calculation for rare earth palladium sulfide EuPd₃S₄ in the ferromagnetic and antiferromagnetic states. The density of 4f electrons of Eu is taken from a local-spin-density approximation self-interaction correction (LSDA-SIC) atomic calculation. EuPd₃S₄ is found to exhibit antiferromagnetic ordering in its ground state. The charge, orbital, magnetic moment and spin ordering are explained with the electronic structure, the orbital-projected density of states and the total energy study. EuPd₃S₄ is found to be stable in the body-centered Type-I antiferromagnetic state, in agreement with experimental results. Different Eu states are found in antiferromagnetic ordering. The magnetic moments of different states obtained through spin-polarized calculation are also in good agreement with experimental results. The phenomena observed are explained by the orbital hybridization of Eu and Pd ions as compared with the free ions.     

H2 dissociative adsorption at the armchair edges of graphite

We investigate and discuss how hydrogen behaves at the edges of a graphite sheet, in particular the armchair edge. Our density functional theory-based calculations results show that, in contrast to the zigzag edge [W.A. Diño, H. Nakanishi, H. Kasai, T. Sugimoto, T. Kondoe, e-J. Surf. Sci. Nanotech. 2 (2004) 77. [25]], regardless of orientation, there is an activation barrier hindering H₂ dissociation at the armchair edges. And once they do get dissociatively adsorbed at the armchair edges, we find that it would be extremely hard to desorb the H from their adsorption sites at the armchair edges. Furthermore, we also found that, consistent with our earlier conclusions [W.A. Diño, Y. Miura, H. Nakanishi, H. Kasai, T. Sugimoto, J. Phys. Soc. Jpn. 72 (2003) 1867. [24]], it is unlikely that we would find a whole H₂ in between plain graphite sheets.     

Influence of hydrogenation on the structural and magnetic properties of compounds based on cerium and crystallizing in the tetragonal CeFeSi-type structure

The hydrogen absorption properties of CeMnGe, CeFeSi and CeCoX (X=Si and Ge) have been investigated. Neutron powder diffraction performed on deuteride CeCoGeD indicates that D-atoms are inserted in the pseudo-tetrahedral interstices [Ce₄] of the tetragonal CeFeSi-type structure of this compound. Magnetization and electrical resistivity measurements reveal that the hydrogenation of: (i) CeCoSi and CeCoGe leads to the transition antiferromagnet→spin fluctuation behaviour; (ii) CeMnGe suppress the magnetic ordering of the Ce-moments. These results which suggest a lost of ordered magnetic moment on the Ce site after hydrogenation could result from the chemical effect of hydrogen which prevails over the unit cell expansion effect.