Search Results - "TEMMERMAN, W. M"

Lanthanide contraction and magnetism in the heavy rare earth elements by HUGHES, I. D, DÄNE, M, ERNST, A, HERGERT, W, LÜDERS, M, POULTER, J, STAUNTON, J. B, SVANE, A, SZOTEK, Z, TEMMERMAN, W. M

“…The heavy rare earth elements crystallize into hexagonally close packed (h.c.p.) structures and share a common outer electronic configuration, differing only…”
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Understanding the valency of rare earths from first-principles theory by Strange, P, Svane, A, Temmerman, W. M, Szotek, Z, Winter, H

“…The rare-earth metals have high magnetic moments and a diverse range of magnetic structures. Their magnetic properties are determined by the occupancy of the…”
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Electronic structure of samarium monopnictides and monochalcogenides by SVANE, A, KANCHANA, V, VAITHEESWARAN, G, SANTI, G, TEMMERMAN, W. M, SZOTEK, Z, STRANGE, P, PETIT, L

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Half-metallic to insulating behavior of rare-earth nitrides by Aerts, C. M., Strange, P., Horne, M., Temmerman, W. M., Szotek, Z., Svane, A.

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Electronic structure of Sm and Eu chalcogenides by Svane, A., Santi, G., Szotek, Z., Temmerman, W. M., Strange, P., Horne, M., Vaitheeswaran, G., Kanchana, V., Petit, L., Winter, H.

“…The ground state configuration of the monochalcogenides of Sm and Eu is determined from total energy calculations using the self‐interaction corrected…”
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Valencies in actinides by Petit, L., Svane, A., Temmerman, W.M., Szotek, Z.

“…The electronic structures of the actinide metals are calculated with the self-interaction corrected local-spin-density approximation. This scheme allows for a…”
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Electronic Structure and Elastic Properties of Strongly Correlated Metal Oxides from First Principles: LSDA + U, SIC-LSDA and EELS Study of UO2 and NiO by Dudarev, S. L., Botton, G. A., Savrasov, S. Y., Szotek, Z., Temmerman, W. M., Sutton, A. P.

“…We compare experimentally observed electron energy loss spectra (EELS) of uranium dioxide UO2 and nickel monoxide NiO with the results of ab‐initio…”
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Rare earth monopnictides and monochalcogenides from first principles: towards an electronic phase diagram of strongly correlated materials by Petit, L, Tyer, R, Szotek, Z, Temmerman, W M, Svane, A

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First-principles study of rare-earth oxides by PETIT, L, SVANE, A, SZOTEK, Z, TEMMERMAN, W. M

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Ab initio charge, spin and orbital energy scales in LaMnO3 by Tyer, R, Temmerman, W. M, Szotek, Z, Banach, G, Svane, A, Petit, L, Gehring, G. A

“…The first-principles SIC-LSD theory is utilized to study electronic, magnetic and orbital phenomena in LaMnO3. The correct ground state is found, which is…”
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Phase transitions in rare earth tellurides under pressure by Petit, L, Svane, A, Lüders, M, Szotek, Z, Vaitheeswaran, G, Kanchana, V, Temmerman, W M

“…Using first-principles calculations we have studied the valence and structural transitions of the rare earth monotellurides RTe (R = Ce, Pr, Nd, Pm, Sm, Eu,…”
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Self-interaction correction in multiple scattering theory by LÜDERS, M, ERNST, A, DÄNE, M, SZOTEK, Z, SVANE, A, KÖDDERITZSCH, D, HERGERT, W, GYÖRFFY, B. L, TEMMERMAN, W. M

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Electronic structure of rare-earth impurities in GaAs and GaN by Svane, A., Christensen, N. E., Petit, L., Szotek, Z., Temmerman, W. M.

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Ab initio determination of the localized/delocalized f-manifold in UPd2Al3 by Petit, L, Svane, A, Temmerman, W. M, Szotek, Z, Tyer, R

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Ab initio study of the electronic and magnetic structure of NiO(0 0 1) by Ködderitzsch, D., Hergert, W., Szotek, Z., Temmerman, W.M.

“…We applied the self-interaction corrected (SIC) LSDA formalism to study the electronic structure of NiO and its (0 0 1) surface. Different magnetic orderings…”
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First-principles calculations of PuO2±x by PETIT, L, SVANE, A, SZOTEK, Z, TEMMERMAN, W. M

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Magnetic order and valency at La0.7Sr0.3MnO3/SrTiO3 interfaces by Zenia, H, Gehring, G A, Temmerman, W M

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Onset of magnetic order in strongly-correlated systems from ab initio electronic structure calculations: application to transition metal oxides by Hughes, I D, Däne, M, Ernst, A, Hergert, W, Lüders, M, Staunton, J B, Szotek, Z, Temmerman, W M

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Valency configuration of transition metal impurities in ZnO by Petit, L, Schulthess, T C, Svane, A, Temmerman, W M, Szotek, Z, Janotti, A

“…We use the self-interaction corrected local spin-density approximation to investigate the ground state valency configuration of transition metal (TM = Mn, Co)…”
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On the nature of the magnetic coupling at the Gd (0 0 0 1) surface by Jenkins, A.C., Temmerman, W.M.

“…We report on the application of the LSDA and the PBE to the description of the magnetic coupling at the Gd (0 0 0 1) surface. The first-principles technique…”
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