Chemical-pressure–induced modifications on the magnetic and electronic properties of x

C. Franchini; A. Sanna; S. Massidda; A. Gauzzi

doi:10.1209/epl/i2005-10182-3

All issues

Volume 71 / No 6 (September 2005)

Europhys. Lett., 71 6 (2005) 952-958

Abstract

Issue		Europhys. Lett. Volume 71, Number 6, September 2005


Page(s)		952 - 958
Section		Condensed matter: electronic structure, electrical, magnetic, and optical properties
DOI		https://doi.org/10.1209/epl/i2005-10182-3
Published online		12 August 2005

Europhys. Lett., 71 (6), pp. 952-958 (2005)

Chemical-pressure–induced modifications on the magnetic and electronic properties of $\chem{Ba}$ $_{1-x}$ $\chem{Sr}$ _x $\chem{VS_{3}}$

C. 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: 20 July 2005

Abstract

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 $\chem{Sr}$ substitution at the $\chem{Ba}$ site on the structural, electronic and magnetic properties of $\chem{Ba}$ $_{1-x}$ $\chem{Sr}$ _x $\chem{VS_3}$ for different $\chem{Sr}$ substitution levels, $x=0.25$ , 0.5, 0.75 and 1. We find that the $\chem{Sr}$ -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.

PACS: 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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