The Theoretical Studies of the structural, electronic and Magnetic Properties of the Co 2 CrGe S.Benatmane * 1 B.Bouhafs 1 Department of physics, Faculty of sciences Djillali Liabes Department of physics, Faculty of sciences Djillali Liabes University of Sidi Bel-Abbes University of Sidi Bel-Abbes 22000, Algeria 22000, Algeria Email:b.saadia@live.fr Abstract— The structural, electronic and magnetic properties of Co 2 CrGe, a Heusler alloy, have been evaluated by first principles density functional theory and compared with the known experimental and theoretical results. Generalized gradient approximation (GGA) is used for structural study where as Local spin density approximation (LSDA) for electronic calculation. First principles structure optimizations were done through total energy calculations at 0K by the full potential linearized augmented plane wave (FP-LAPW) method as implemented in WIEN2K code. Keywords-component; GGA, half-metallicity, DOS and band structure I. INTRODUCTION Strontium titanate (Sr TiO 3 ) is one of the most studied oxides of the ABO 3 perovskite type structures, due to its great technological importance. Many interesting phenomena such as colossal magnetoresistance, high-Tc superconductivity, multiferroicity, and ferroelectricity are observed in complex oxides. Since most of the interesting complex oxides have perovskite structure, SrTiO 3 is an ideal starting point for their study. It has been widely used for integration with other oxides into heterostructures. The Ferromagnetic materials are of great interest to materials science, because their structure is relatively simple reflects various properties: electronic, and magnetic. The properties of these materials have made possible the development and manufacture of various technological devices. Studies of these new materials are of great importance to obtain information on their physical properties in order to improve their devices for their immediate applications. Many new concepts of modern condensed matter and the physics of phase transitions have been developed while investigating this unique material.[1–2] SrTiO3 has applications in the fields of ferroelectricity, optoelectronics and macroelectronics. It is used as a substrate for the epitaxial growth of high temperature superconductors. SrTiO3 exhibits a very large dielectric constant. In comparison with SiO 2 , SrTiO 3 has almost two orders of magnitude higher dielectric constant and may as well offer a better replacement for SiO 2 in Si-based nanoelectronic devices. SrTiO 3 has found usage in optical switches, grain-boundary barrier layer capacitors, catalytic activators, waveguides, laser frequency doubling, high capacity computer memory cells, oxygen gas sensors, semiconductivity, etc.[3–4] II. COMPUTATIONAL DETAILS AND CRYSTAL STRUCTURE The density functional calculations presented here were done using two methods. The ambient pressure electronic structure and optical properties were obtained using the linearized augmented plane wave (LAPW) method [5] This is an all electron full potential method. These calculations were performed using the WIEN2k package[6]We usedLAPW sphere radii of 2.65, 2.70, 2.65, 2.55, and 2.30 bohrs, for Ba, I, Br, Cl, and F, respectively. We employed well converged zone samplings and basis sets including local orbitals for the semicore states of Ba and to relax linearization errors[7] Relativity was treated at the scalar relativistic level. We used the experimental lattice parameters[8-10]and relaxed the internal coordinates using the generalized gradient approximation (GGA) . The multipole exapansion of the crystal potential and the electron density within muffin tin (MT) spheres was cut at l=10. Nonspherical contributions to the charge density and potential within the MT spheres were considered up yo lmax =6. The cut-off parameter was RKmax=7. In the interstitial region the charge density and the potential were expands as a Fourier series with wave vectors Proceedings of The first International Conference on Nanoelectronics, Communications and Renewable Energy 2013 505 ICNCRE ’13 ISBN : 978-81-925233-8-5 www.edlib.asdf.res.in Downloaded from www.edlib.asdf.res.in