Journal of physics. Condensed matter : an Institute of Physics journal
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J Phys Condens Matter · Feb 2008
Proceedings of the Second Workshop on Theory meets Industry (Erwin-Schrödinger-Institute (ESI), Vienna, Austria, 12-14 June 2007).
The development of modern materials science has led to a growing need to understand the phenomena determining the properties of materials on an atomistic level. As the behavior of atoms and electrons is governed by the laws of quantum mechanics, accurate and efficient techniques for solving the basic quantum-mechanical equations for very complex many-atom, many-electron systems are required. The development of density-functional theory (DFT) represents a decisive step forwards in our efforts to develop tools for ab initio atomistic simulations of complex materials, preparing the way towards computational materials design. ⋯ The academic research needs industry's support in many ways. Industry has to make governmental and funding agencies aware of the vital role of our research for future technological development-and a very persuasive way to do that is to invest directly into leading academic groups. As the workshop organizer and editor of the proceedings, I would like to thank all contributors (especially those who accepted the burden of writing a full paper), the members of the Advisory Board for helping to organize such a good program, and the Institute of Physics for their help in the preparation of the proceedings.
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J Phys Condens Matter · May 2007
Magnetic Compton scattering study of the magnetocaloric material Gd(7)Pd(3).
The spin-dependent momentum density of Gd(7)Pd(3) was probed by the magnetic Compton scattering technique with elliptically polarized synchrotron radiation. A contribution to the spin moment from Pd 4d electrons was observed, at 2 and 280 K, alongside a large Gd 4f moment and a smaller Gd 5d moment. ⋯ The Gd 4f contribution to the spin moment was determined as 43.4 ± 1.8 μ(B) (f.u.)(-1), the Gd 5d moment as 4.4 ± 0.7 μ(B) (f.u.)(-1) and the Pd 4d spin moment contribution as 2.9 ± 1.1 μ(B) (f.u.)(-1), where f.u. represents a formula unit. At 280 K the total spin moment was 27.3 ± 0.9 μ(B) (f.u.)(-1) with individual contributions determined as a Gd 4f spin moment of 23.8 ± 1.1 μ(B) (f.u.)(-1), a Gd 5d contribution of 2.2 ± 0.5 μ(B) (f.u.)(-1) and a Pd 5d spin moment of 1.2 ± 0.6 μ(B) (f.u.)(-1).