Electronic structure calculations of solids using the WIEN2k package for material sciences

[1]  A. Goetz,et al.  Intensities of X-Ray Reflections from Bismuth Crystals Between 25° and 530° Abs. , 1937 .

[2]  W. Kohn,et al.  Self-Consistent Equations Including Exchange and Correlation Effects , 1965 .

[3]  D. Koelling,et al.  Use of energy derivative of the radial solution in an augmented plane wave method: application to copper , 1975 .

[4]  O. K. Andersen,et al.  Linear methods in band theory , 1975 .

[5]  D. Koelling,et al.  A linearised relativistic augmented-plane-wave method utilising approximate pure spin basis functions , 1980 .

[6]  Erich Wimmer,et al.  Full-potential self-consistent linearized-augmented-plane-wave method for calculating the electronic structure of molecules and surfaces: O 2 molecule , 1981 .

[7]  Erich Wimmer,et al.  Total-energy all-electron density functional method for bulk solids and surfaces , 1982 .

[8]  Peter Blaha,et al.  Full-potential, linearized augmented plane wave programs for crystalline systems , 1990 .

[9]  Singh,et al.  Ground-state properties of lanthanum: Treatment of extended-core states. , 1991, Physical review. B, Condensed matter.

[10]  Singh,et al.  All-electron and pseudopotential force calculations using the linearized-augmented-plane-wave method. , 1991, Physical review. B, Condensed matter.

[11]  Schwarz,et al.  Electric-field-gradient calculations for systems with large extended-core-state contributions. , 1992, Physical review. B, Condensed matter.

[12]  David J. Singh Planewaves, Pseudopotentials, and the LAPW Method , 1993 .

[13]  Claudia Ambrosch-Draxl,et al.  Force calculation and atomic-structure optimization for the full-potential linearized augmented plane-wave code WIEN , 1995, mtrl-th/9511002.

[14]  Burke,et al.  Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.

[15]  K. Schwarz,et al.  Calculations of electric field gradients in solids: How theory can complement experiment , 2000 .

[16]  David J. Singh,et al.  An alternative way of linearizing the augmented-plane-wave method , 2000 .

[17]  Improving the efficiency of FP-LAPW calculations , 1999, cond-mat/9902277.

[18]  Jan Kuneš,et al.  Electronic structure of fcc Th: Spin-orbit calculation with 6 p 1'2 local orbital extension , 2001 .

[19]  K. Schwarz,et al.  Electronic structure of the mixed valence system (YM){sub 2}BaNiO{sub 5} (M=Ca,Sr) , 2001 .

[20]  Surface Core-Level Shifts at an oxygen-rich Ru Surface: O/Ru(0001) vs. RuO2(110) , 2001, cond-mat/0104306.

[21]  Jan Kuneš,et al.  Magnetic, magneto-optical, and structural properties of URhAl from first-principles calculations , 2001 .

[22]  K. Schwarz,et al.  Recovering experimental and theoretical electron densities in corundum using the multipolar model: IUCr Multipole Refinement Project. , 2001, Acta crystallographica. Section A, Foundations of crystallography.

[23]  Elisabeth Sjöstedt,et al.  Efficient linearization of the augmented plane-wave method , 2001 .