CCP9 - Computational Electronic Structure of Condensed Matter

CCP9 is the Collaborative Computational Project for the Study of the Electronic Structure of Condensed Matter

The field includes the study of metals, semiconductors, magnets, and superconductors from microscopic quantum mechanical calculations. The activities of CCP9 encompass such highly topical areas as magneto-electronics (GMR, CMR, spin-transistors), photonics, nano-technology, high-temperature superconductors, and novel wide band gap semiconductors (eg GaN, diamond films).

CCP9 provides a network which connects UK research groups in electronic structure, facilitates UK participation in the larger European ΨkNetwork, and has through a series of flagship projects developed a number of cutting edge computational codes.

Information on the SLA core support, delivered by the Daresbury group

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Lanthanide contraction and magnetism in the heavy rare earth elements

I. D. Hughes, M. Däne, A. Ernst, W. Hergert, M. Lüders, J. Poulter, J. B. Staunton, A. Svane, Z. Szotek & W. M. Temmerman

The heavy rare earth elements crystallize into hexagonally close packed (h.c.p.) structures and share a common outer electronic configuration, differing only in the number of 4f electrons they have. These chemically inert 4f electrons set up localized magnetic moments, which are coupled via an indirect exchange interaction involving the conduction electrons. This leads to the formation of a wide variety of magnetic structures, the periodicities of which are often incommensurate with the underlying crystal lattice. Such incommensurate ordering is associated with a ‘webbed’ topology of the momentum space surface separating the occupied and unoccupied electron states (the Fermi surface). The shape of this surface — and hence the magnetic structure — for the heavy rare earth elements is known to depend on the ratio of the interplanar spacing c and the interatomic, intraplanar spacing a of the h.c.p. lattice. A theoretical understanding of this problem is, however, far from complete. Here, using gadolinium as a prototype for all the heavy rare earth elements, we generate a unified magnetic phase diagram, which unequivocally links the magnetic structures of the heavy rare earths to their lattice parameters. In addition to verifying the importance of the c/a ratio, we find that the atomic unit cell volume plays a separate, distinct role in determining the magnetic properties: we show that the trend from ferromagnetism to incommensurate ordering as atomic number increases is connected to the concomitant decrease in unit cell volume. This volume decrease occurs because of the so-called lanthanide contraction, where the addition of electrons to the poorly shielding 4f orbitals leads to an increase in effective nuclear charge and, correspondingly, a decrease in ionic radii.