Vaitheeswaran, G., Kanchana, V., Kumar, R. S., Cornelius, A. L., Nicol, M. F., Svane, A., ...
The high-pressure structural behaviour of the fluoroperovskite KMgF_3 is investigated by theory and experiment. Density functional calculations were performed within the local density approximation...
Vaitheeswaran, G., Kanchana, V., Heathman, S., Idiri, M., Bihan, T. Le, Svane, A., ...
The high-pressure structural behavior of lanthanum monochalcogenides is investigated by theory and experiment. Theory comprises density functional calculations of LaS, LaSe and LaTe with the general...
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)
Lanthanide contraction and magnetism in the heavy rare earth elements. (2007)
Hughes, I. D., Däne, M., Ernst, A., Hergert, W., Lüders, M., Poulter, J., ...
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...
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...
First-principles study of elastic properties of CeO2, ThO2 and PoO2 (2006)
Kanchana, V., Vaitheeswaran, G., Svane, A., Delin, A.
Using first-principles density functional calculations, the structural and elastic properties of fluorite type oxides CeO2, ThO2 and PoO2 were studied by means of the full-potential linear muffin-tin...
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
Dynamical mean-field theory of photoemission spectra of actinide compounds (2005)
A model of photoemission spectra of actinide compounds is presented. The complete multiplet spectrum of a single ion is calculated by exact diagonalization of the two-body Hamiltonian of the f^n...
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., ...
Bulk modulus of CeO2 and PrO2 - An experimental and theoretical study (2005)
Gerward, L., Staun Olsen, J., Petit, L., Vaitheeswaran, G., Kanchana, V., Svane, A.
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 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,...
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...
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...
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, ...
Simple rules for determining valencies of f-electron systems (2001)
Petit, L, Svane, A, Szotek, Z, Strange, P, Winter, H, Temmerman, W M
Pressure-induced valence transitions in rare earth chalcogenides and pnictides (2001)
Svane, A, Strange, P, Temmerman, W M, Szotek, Z, Winter, H, Petit, L
Self-interaction-corrected local-spin-density calculations for rare earth materials (2000)
Svane, A, Temmerman, W M, Szotek, Z, Laegsgaard, J, Winter, H
Ab initio theory of valency in ytterbium compounds (2000)
Svane, A, Temmerman, W M, Szotek, Z, Petit, L, Strange, P, Winter, H
Theory of point defects in GaN, AlN and BN: Relaxation and pressure effects (1999)
I. Gorczyca, A. Svane, N. E. Christensen
Native defects and some common dopants in cubic GaN, AlN and BN are examined by means of ab initio calculations using a supercell approach in connection with the full-potential linear...
Calculated defect levels in GaN and AlN and their pressure coefficients. (1997)
I. Gorczyca, A. Svane, N. E. Christensen
Using the Green's function technique based on the linear muffin-tin orbital method in the atomic-spheres approximation we perform self-consistent calculations of the electronic structure of native...
Calculated defect levels in GaN and AlN and their pressure coefficients. (1997)
I. Gorczyca, A. Svane, N. E. Christensen
Using the Green's function technique based on the linear muffin-tin orbital method in the atomic-spheres approximation we perform self-consistent calculations of the electronic structure of native...
Electric-field gradient at the Fe nucleus in e-FeSi (1996)
Fanciulli, M., Zenkevich, A., Wenneker, I., Svane, A., Christensen, N.E., Weyer, G.