Theoretical calculations of the properties of solids
In collaboration with Professor Udai Pratap Verma, Jiwaji University, Gwalior, India, we have initiated a project on the theoretical description of various solids, in particular semiconductors. In each of the years 2008 and 2010, Prof. Verma was a guest scientist in Wuppertal for three months; his stays were financed by the Alexander von Humboldt Foundation (2008) and by the Deutsche Forschungsgemeinschaft and its Indian sister organization INSA (2010). During these stays, we benefited from Prof. Verma's experience in the field of theoretical solid state physics, while Prof. Verma benefited from our experience with the description of single molecules and with practical computer calculations. The methods applied are chiefly based on Density Functional Theory and most calculations are made with the commercially available program WIEN2K.
As an example of the solid-state calculations we show here the band structure of solid CuAlS2, calculated with the program WIEN2k by use of the Full Potential Linear Augmented Plane Wave plus Local Orbital (FP-LAPW+LO) method with the functionals (a) GGA-PEB (generalized gradient approximation by Perdew, Burke, and Enzerhof) and (b) CGA-EV (generalized gradient approximation by Engel-Vosko).
Publications on solid-state calculations
U. P. Verma, P. Singh, and Per Jensen: Theoretical study on pressure induced phase transition and thermal properties of HgAl2Se4, Physica Status Solidi B 248, 2801–2808 (2011).
U. P. Verma, M. Sharma and Per Jensen: Ab initio study of the properties of CuAlSe2: A chalcopyrite compound, Zeitschrift für Kristallographie 226, 814-821 (2011).
U. P. Verma, Per Jensen, M. Sharma, and P. Singh: Ab initio studies of structural, electronic, optical and thermal properties of CuAlS2 chalcopyrite, Computational and Theoretical Chemistry 975, 122-127 (2011)
U. P. Verma, N. Devi, S. Sharma, and Per Jensen: Spin-polarized first-principles study of ferromagnetism in zinc-blende In1−xMnxSb, Eur. Phys. J. B 81, 381–386 (2011).
U. P. Verma, P. Singh, and Per Jensen: A study of the electronic, optical and thermal properties for ZnAl2Se4 using the FP-LAPW method, Physica Status Solidi B 248, 1682–1689 (2011).
P. Singh, M. Sharma, U. P. Verma, and Per Jensen: Pressure effects on energy gaps and phase transitions in ZnAl2Se4, Zeitschrift für Kristallographie 225, 508-513 (2010)
U. P. Verma, Mohini, P. S. Bisht, and Per Jensen: Ab initio studies of structural, electronic, magnetic and mechanical properties of alkali earth metal silicides, Semicond. Sci. Technol. 25, 105002/1-8 (2010)