arXiv subjects

B. Delley

Publications and source records attributed to B. Delley.

22 records · Page 2Linked to original sources

arXiv2004

High-pressure transport properties of CeRu_2Ge_2

The pressure-induced changes in the temperature-dependent thermopower S(T) and electrical resistivity ρ(T) of CeRu_2Ge_2 are described within the single-site Anderson model. The Ce-ions are treated as impurities and the coherent scattering on different Ce-sites is neglected. Changing the hybridisation Γbetween the 4f-states and the conduction band accounts for the pressure effect. The transport coefficients are calculated in the non-crossing approximation above the phase boundary line. The theoretical S(T) and ρ(T) curves show many features of the experimental data. The seemingly complicated temperature dependence of S(T) and ρ(T), and their evolution as a function of pressure, is related to the crossovers between various fixed points of the model.

cond-mat.str-el↗

arXiv2002

Crystal Structures and Electronic Properties of Haloform-Intercalated C60

Using density functional methods we calculated structural and electronic properties of bulk chloroform and bromoform intercalated C60, C60 2CHX3 (X=Cl,Br). Both compounds are narrow band insulator materials with a gap between valence and conduction bands larger than 1 eV. The calculated widths of the valence and conduction bands are 0.4-0.6 eV and 0.3-0.4 eV, respectively. The orbitals of the haloform molecules overlap with the $π$ orbitals of the fullerene molecules and the p-type orbitals of halogen atoms significantly contribute to the valence and conduction bands of C60 2CHX3. Charging with electrons and holes turns the systems to metals. Contrary to expectation, 10 to 20 % of the charge is on the haloform molecules and is thus not completely localized on the fullerene molecules. Calculations on different crystal structures of C60 2CHCl3 and C60 2CHBr3 revealed that the density of states at the Fermi energy are sensitive to the orientation of the haloform and C60 molecules. At a charging of three holes, which corresponds to the superconducting phase of pure C60 and C60 2CHX3, the calculated density of states (DOS) at the Fermi energy increases in the sequence DOS(C60) < DOS(C60 2CHCl3) < DOS(C60 2CHBr3).

cond-mat.mtrl-sci↗

arXiv2001

Point defects, ferromagnetism and transport in calcium hexaboride

The formation energy and local magnetic moment of a series of point defects in CaB$_6 $ are computed using a supercell approach within the generalized gradient approximation to density functional theory. Based on these results, speculations are made as to the influence of these defects on electrical transport. It is found that the substitution of Ca by La does not lead to the formation of a local moment, while a neutral B$_6 $ vacancy carries a moment of 2.4 Bohr magnetons, mostly distributed over the six nearest-neighbour B atoms. A plausible mechanism for the ferromagnetic ordering of these moments is suggested. Since the same broken B-B bonds appear on the preferred (100) cleavage planes of the CaB$_6$ structure, it is argued that internal surfaces in polycrystals as well as external surfaces in general will make a large contribution to the observed magnetization.

cond-mat.mtrl-sci↗

arXiv2001

Strong Electron-Phonon Coupling in Superconducting MgB$_2$: A Specific Heat Study

We report on measurements of the specific heat of the recently discovered superconductor MgB$_2$ in the temperature range between 3 and 220 K. Based on a modified Debye-Einstein model, we have achieved a rather accurate account of the lattice contribution to the specific heat, which allows us to separate the electronic contribution from the total measured specific heat. From our result for the electronic specific heat, we estimate the electron-phonon coupling constant $λ$ to be of the order of 2, significantly enhanced compared to common weak-coupling values $\leq 0.4$. Our data also indicate that the electronic specific heat in the superconducting state of MgB$_2$ can be accounted for by a conventional, s-wave type BCS-model.

cond-mat.supr-con↗