Hughes, I. D., Daene, M., Ernst, A., Hergert, W., Lueders, M., Staunton, J. B., ...
We describe an ab initio theory of finite temperature magnetism in strongly-correlated electron systems. The formalism is based on spin density functional theory, with a self-interaction corrected...
Dipolar excitations at the LIII x-ray absorption edges of the heavy rare earth metals (2007)
Brown, S. D., Strange, P., Bouchenoire, L., Zarychta, B., Thompson, P. B. J., Mannix, D., ...
We report measured dipolar asymmetry ratios at the LIII edges of the heavy rare earth metals. The results are compared with a first principles calculation and excellent agreement is found. A simple...
Lanthanide contraction and magnetism in the heavy rare earth elements (2007)
Hughes, ID, Däne, M, Ernst, A, Hergert, W, Lüders, M, Poulter, J, ...
Pressure induced valence transitions in f-electron systems (2007)
Temmerman, WM, Svane, A, Petit, L, Lüders, M, Strange, P, Szotek, Z
First-principles electronic structure of Mn-doped GaAs, GaP, and GaN semiconductors (2007)
Schulthess, TC, Temmerman, WM, Szotek, Z, Svane, A, Petit, L
Self-interaction-corrected local spin density theory of 5f electron localization in actinides (2007)
First Principles Electronic Structure of Mn doped GaAs, GaP, and GaN semiconductors (2006)
Schulthess, T. C., Temmerman, W. M., Szotek, Z., Svane, A., Petit, L.
We present first-principles electronic structure calculations of Mn doped III-V semiconductors based on the local spin-density approximation (LSDA) as well as the self-interaction corrected local...
Pressure Induced Valence Transitions in f-Electron Systems (2006)
Temmerman, W. M., Svane, A., Petit, L., Lueders, M., Strange, P., Szotek, Z.
A review is given of pressure induced valence transitions in f-electron systems calculated with the self-interaction corrected local spin density (SIC-LSD) approximation. These calculations show that...
Self-interaction Corrected Local Spin Density Theory of 5f Electron Localization in Actindes (2006)
Svane, A., Petit, L., Szotek, Z., Temmerman, W. M.
The electronic structures of the actinide elements U, Np, Pu, Am, Cm and Bk are investigated within the self-interaction corrected local spin density approximation. This method allows to describe a...
Ground-state valency and spin configuration of the Ni-ions in nickelates (2006)
Petit, L., Stocks, G. M., Egami, T., Szotek, Z., Temmerman, W. M.
The ab initio self-interaction-corrected local-spin-density approximation is used to study the electronic structure of both stoichiometric and non-stoichiometric nickelates. From total energy...
Electronic structure of normal and inverse spinel ferrites from first principles (2006)
Szotek, Z., Temmerman, W. M., Koedderitzsch, D., Svane, A., Petit, L., Winter, H.
We apply the self-interaction corrected local spin density %(SIC-LSD) approximation to study the electronic structure and magnetic properties of the spinel ferrites MnFe$_{2}$O$_{4}$,...
Valency Configuration of Transition Metal Impurities in ZnO (2006)
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) impurities in n- and p-type ZnO. We find...
Electronic structure of rare-earth impurities in GaAs and GaN (2006)
Svane, A., Christensen, N. E., Petit, L., Szotek, Z., Temmerman, W. M.
The electronic structures of substitutional rare-earth (RE) impurities in GaAs and cubic GaN are calculated. The total energy is evaluated with the self-interaction corrected local spin density...
Electronic structure of transition-metal impurities in p-type ZnO (2006)
Petit, L, Schulthess, TC, Svane, A, Szotek, Z, Temmerman, WM, Janotti, A
Valency configuration of transition metal impurities in ZnO (2006)
Petit, L, Schulthess, TC, Svane, A, Temmerman, WM, Szotek, Z, Janotti, A
Electronic structure of rare-earth impurities in GaAs and GaN (2006)
Svane, A, Christensen, NE, Petit, L, Szotek, Z, Temmerman, WM
Electronic structures of normal and inverse spinel ferrites from first principles (2006)
Szotek, Z, Temmerman, WM, Ködderitzsch, D, Svane, A, Petit, L, Winter, H
First principles study of rare-earth oxides (2005)
Petit, L., Svane, A., Szotek, Z., Temmerman, W. M.
The self-interaction-corrected local-spin-density approximation is used to describe the electronic structure of dioxides, REO$_2$, and sesquioxides, RE$_2$O$_3$, for the rare earths, RE=Ce, Pr, Nd,...
Electronic structure of samarium monopnictides and monochalcogenides (2005)
Svane, A., Kanchana, V., Vaitheeswaran, G., Santi, G., Temmerman, W. M., Szotek, Z., ...
Self-interaction correction in multiple scattering theory (2005)
Lüders, M., Ernst, A., Däne, M., Szotek, Z., Svane, A., Ködderitzsch, D., ...
Self-interaction correction in multiple scattering theory (2005)
Lüders, M, Ernst, A, Däne, M, Szotek, Z, Svane, A, Ködderitzsch, D, ...
Electronic structure and exchange coupling of Mn impurities in III-V semiconductors (2005)
Schulthess, TC, Temmerman, W M, Szotek, Z, Butler, WH, Stocks, GM
Electronic structure of samarium monopnictides and monochalcogenides (2005)
Svane, A, Kanchana, V, Vaitheeswaran, G, Santi, G, Temmerman, W M, Szotek, Z, ...
Electronic structure of transition metal impurities in p-type ZnO (2004)
Petit, L., Schulthess, T. C., Svane, A., Szotek, Z., Temmerman, W. M., Janotti, A.
The self-interaction corrected local spin-density approximation is used to investigate the ground-state valency configuration of transition metal (TM=Mn, Co) impurities in p-type ZnO. Based on the...
Electronic Structure of Samarium Monopnictides and Monochalcogenides (2004)
Svane, A., Kanchana, V., Vaitheeswaran, G., Santi, G., Temmerman, W. M., Szotek, Z., ...
The electronic structures of SmX (X=N, P, As, Sb, Bi, O, S, Se, Te, Po)compounds are calculated using the self-interaction corrected local-spin density approximation. The Sm ion is described with...
Self-interaction correction in multiple scattering theory (2004)
Lüders, M., Ernst, A., Däne, M., Szotek, Z., Svane, A., Ködderitzsch, D., ...
We propose a simplified version of self-interaction corrected local spin-density (SIC-LSD) approximation, based on multiple scattering theory, which implements self-interaction correction locally,...
Arola, E., Horne, M., Strange, P., Winter, H., Szotek, Z., Temmerman, W. M.
A first-principles theory of resonant magnetic scattering of x rays is presented. The scattering amplitudes are calculated using a standard time-dependent perturbation theory to second order in the...
The Electronic Structure of Europium Chalcogenides and Pnictides (2004)
Horne, M., Strange, P., Temmerman, W. M., Szotek, Z., Svane, A., Winter, H.
The electronic structure of some europium chalcogenides and pnictides is calculated using the {\it ab-initio} self-interaction corrected local-spin-density approximation (SIC-LSD). This approach...
Electronic structure of Sm and Eu chalcogenides (2004)
Svane, A., Santi, G., Szotek, Z., Temmerman, W. M., Strange, P., Horne, M., ...
Half-metallic to insulating behavior of rare-earth nitrides (2004)
Aerts, CM, Strange, P, Horne, M, Temmerman, W M, Szotek, Z, Svane, A
The electronic structure of europium chalcogenides and pnictides (2004)
Horne, M, Strange, P, Temmerman, W M, Szotek, Z, Svane, A, Winter, H
LSD-SIC studies of localization in the 4d-transition metal oxides Sr2RuO4 and Ca2RuO4 (2004)
Stocks, GM, Temmerman, W M, Szotek, Z, Svane, A, Ködderitzsch, D, Winter, H
Electronic structure of Sm and Eu chalcogenides (2004)
Svane, A, Santi, G, Szotek, Z, Ternmerman, W M, Strange, P, Horne, M, ...
Half-metallic transition metal oxides (2004)
Szotek, Z, Temmerman, W M, Svane, A, Petit, L, Stocks, GM, Winter, H
Electronic structure of half-metallic ferromagnets and spinel ferromagnetic insulators (2004)
Szotek, Z, Temmerman, W M, Svane, A, Petit, L, Strange, P, Stocks, GM, ...
Ab initio charge, spin and orbital energy scales in LaMnO3 (2004)
Tyer, R, Temmerman, W M, Szotek, Z, Banach, G, Svane, A, Petit, L, ...
Self-interaction Corrected Calculations of Correlated f-electron Systems (2003)
Petit, L., Svane, A., Szotek, Z., Temmerman, W. M.
The electronic structures of several actinide solid systems are calculated using the self-interaction corrected local spin density approximation. Within this scheme the $5f$ electron manifold is...
The Spintronic Properties of Rare Earth Nitrides (2003)
Aerts, C. M., Strange, P., Horne, M., Temmerman, W. M., Szotek, Z., Svane, A.
The electronic structure of the rare earth nitrides is studied systematically using the {\it ab-initio} self-interaction corrected local-spin-density approximation (SIC-LSD). This approach allows...
Ab initio charge, spin and orbital energy scales in LaMnO3 (2003)
Tyer, R., Temmerman, W. M., Szotek, Z., Banach, G., Svane, A., Petit, L., ...
The first-principles SIC-LSD theory is utilized to study electronic, magnetic and orbital phenomena in LaMnO$_{3}$. The correct ground state is found, which is antiferro orbitally ordered with the...
Prediction of a new class of half-metallic antiferromagnets (2003)
Kodderitzsch, D., Hergert, W., Szotek, Z., Temmerman, W. M.
We report on vacancy induced half-metallicity in the prototype Mott-insulating substances MnO and NiO. By embedding a cation-vacancy into a magnetic system a new road opens up to the construction of...
Electronic structure of half-metallic double perovskites (2003)
Szotek, Z., Temmerman, W. M., Svane, A., Petit, L., Winter, H.
We present the self-interaction corrected local spin density (SIC-LSD) electronic structure and total energy calculations, leading also to valencies of the ground state configurations, for the...
Ab initio study of charge order in Fe3O4 (2003)
Szotek, Z., Temmerman, W. M., Svane, A., Petit, L., Stocks, G. M., Winter, H.
We present a self-interaction corrected local spin density (SIC-LSD) study of the electronic structure and possible charge order of magnetite, Fe$_{3}$O$_{4}$. The issue of charge order in magnetite...
Ab-initio determination of the localized/delocalized f-manifold in UPd_2Al_3 (2003)
Petit, L., Svane, A., Temmerman, W. M., Szotek, Z., Tyer, R.
The electronic structure of UPd_2Al_3 is described using the self-interaction corrected local-spin-density approximation to density functional theory. The groundstate is found to be characterized by...
Tyer, R., Temmerman, W. M., Szotek, Z., Ebert, H.
Results of ab initio calculations using the relativistic Local Spin Density theory are presented for the magnetic moments of periodic 5d and 4d transition metal interfaces with bcc Fe(001). In this...
Tyer, R., Temmerman, W. M., Szotek, Z.
Comment on F. Wilhelm et al., Phys. Rev. Lett. 87, 207202 (2001)
Ab initio study of charge order in Fe3O4 (2003)
Szotek, Z, Temmerman, W M, Svane, A, Petit, L, Stocks, GM, Winter, H
SIC-LSD description of half-metallic transition metal oxides (2003)
Szotek, Z, Temmerman, WM, Ködderitzsch, D, Hergert, W, Svane, A, Petit, L, ...
Exchange interactions in NiO and at the NiO(100) surface (2002)
Ködderitzsch, D., Hergert, W., Temmermann, W. M., Szotek, Z., Ernst, A., Winter, H.
Besse, M, Cros, V, Barthelemy, A, Jaffres, H, Vogel, J, Petroff, F, ...
Exchange interactions in NiO and at the NiO(100) surface (2002)
Ködderitzsch, D, Hergert, W, Temmerman, W M, Szotek, Z, Ernst, A, Winter, H