Half-metallic state and magnetic properties versus the lattice constant in Ti2CoSn Heusler compound: An ab initio study

• Published in: Solid state communications Vol. 152; no. 24; pp. 2147 - 2150
• Main Authors: Birsan, A., Palade, P., Kuncser, V.
• Format: Journal Article
• Language: English
• Published: Kidlington Elsevier Ltd 01.12.2012; Elsevier
• Subjects: A. [formula omitted]; Alloys; B. Density of states theory; C. Electronic structure; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Condensed matter: structure, mechanical and thermal properties; D. Magnetic properties; Electron states; Exact sciences and technology; Methods of electronic structure calculations; Physics; Structure of solids and liquids; crystallography; Structure of specific crystalline solids; A. Ti2CoSn; C. Electronic structure; D. Magnetic properties; B. Density of states theory; A. Ti; Equilibrium constant; Density of states; Semiconductor materials; CoSn; Magnetic moments; Spin polarization; Lattice parameters; Optimization; Energy gap; Electronic structure; Metallicity; Semimetals; Generalized gradient approximation; Ab initio calculations; Magnetic properties; Crystal structure
• ISSN: 0038-1098; 1879-2766
• DOI: 10.1016/j.ssc.2012.09.013

The half-metallic properties of Ti2CoSn full-Heusler compound is studied within the framework of the density of states theory with the Perdew Burke Ernzerhof generalized gradient approximation (GGA). Structural optimization was performed and the calculated equilibrium lattice constant is 6.340Å. The spin up band of compound has metallic character and spin down band is semiconducting with an indirect gap of 0.598eV at equilibrium lattice constant. For the lattice parameter, ranging from 6.193 to 6.884Å the compound presents 100% spin polarization and a total magnetic moment of 3μB. ► Density of states, energy bands and magnetic moments of Ti2CoSn were investigated. ► The calculated equilibrium lattice constant is 6.340Å. ► The compound presents a total magnetic moment of 3μB. ► Fully spin polarization for the lattice parameter interval 6.193–6.884Å.