Chemical-pressure-induced modifications on the magnetic and electronic properties of 1-xxC. Franchini1, 2, A. Sanna1, S. Massidda1 and A. Gauzzi3
1 INFM-SLACS, Sardinian Laboratory for Computational Materials Science and Dipartimento di Scienze Fisiche, Università degli Studi di Cagliari S. P. Monserrato-Sestu km 0.700, I-09124 Monserrato (Cagliari), Italy
2 Institut für Physikalische Chemie, Universität Wien and Center for Computational Materials Science - Liechtensteinstrasse 22A, A-1090 Vienna, Austria
3 Istituto Materiali per Elettronica e Magnetismo, Consiglio Nazionale delle Ricerche Area delle Scienze - 43100 Parma, Italy
received 31 May 2005; accepted in final form 20 July 2005
published online 12 August 2005
By means of ab initio calculations based on the local spin density approximation within the density functional theory, we study the effect of the isovalent substitution at the site on the structural, electronic and magnetic properties of 1-xx for different substitution levels, x=0.25, 0.5, 0.75 and 1. We find that the -induced chemical pressure causes an anisotropic shrinking of the unit cell that stabilizes the metallic state and induces a magnetic antiferro- (AF) to ferro-magnetic (FM) transition for sufficiently high x values. Our results shed light on the complex experimental scenario towards a deeper understanding of the intriguing properties of this system.
71.20.-b - Electron density of states and band structure of crystalline solids.
71.27.+a - Strongly correlated electron systems; heavy fermions.
71.30.+h - Metal-insulator transitions and other electronic transitions.
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