Physical Properties and Electronic Structure of Ternary Barium Copper Sulfides

• Published in: Journal of solid state chemistry 1995-06, Vol.117 (1), p.73-79
• Main Authors: Ouammou, Abdelkrim, Mouallem-Bahout, Mona, Peña, Octavio, Halet, Jean-François, Saillard, Jean-Yves, Carel, Claude
• Format: Article
• Language: English
• Subjects: Condensed matter: electronic structure, electrical, magnetic, and optical properties; Conductivity phenomena in semiconductors and insulators; Diamagnetism, paramagnetism and superparamagnetism; Electron density of states and band structure of crystalline solids; Electron states; Electronic transport in condensed matter; Exact sciences and technology; General theory, scattering mechanisms; General theory, scatteringmechanisms; Magnetic properties and materials; Nonmetals; Other inorganic compounds; Physics
• ISSN: 0022-4596; 1095-726X
• DOI: 10.1006/jssc.1995.1248

The electrical and magnetic properties of the tetragonal BaCu2S2 and orthorhombic α-BaCu4S3 compounds are reported as functions of temperature. The electrical resistivity measurements on pressed pellets show that both compounds are semiconductors. A diamagnetic behavior was found for the two compounds at T > 70 K, followed by a weak paramagnetic increase (μeff ≤ 0.2 μB) at lower temperatures. The electronic structure and bonding properties of stoichiometric BaCu2S2 and BaCu4S3 are analyzed by means of extended Hückel tight-binding calculations. The results suggest that both compounds adopt a semiconductor behavior, in agreement with the resistivity measurements.