Tuneable anisotropy and magnetism in Sn2Co3S2−xSex - probed by 119Sn Mößbauer spectroscopy and DFT studiesDedicated to Prof. Juri Grin on the occasion of his 60th birthday.Electronic supplementary information (ESI) available. See DOI: 10.1039/c5dt02036k

• Main Authors: Weihrich, Richard, Yan, Wenjie, Rothballer, Jan, Peter, Philipp, Rommel, Stefan Michael, Haumann, Sebastian, Winter, Florian, Schwickert, Christian, Pöttgen, Rainer
• Format: Journal Article
• Language: English
• Published: 01.09.2015
• ISSN: 1477-9226; 1477-9234
• DOI: 10.1039/c5dt02036k

The half metal (HFM) Sn 2 Co 3 S 2 shows a fascinating S = 1/2 magnetism. Anisotropic coupling of spins in and between Co Kagomé layers by Sn sites is now studied from the substitution effects of S by Se by systematic and local experimental and first principles data. Trends in crystal structure changes ( c / a ratio) as retrieved from XRD data on the solid solution Sn 2 Co 3 S 2− x Se x are complemented by DFT modelling on Sn 2 Co 3 SeS and hitherto unknown Sn 2 Co 3 Se 2 . The relationship of crystal structure effects with changes in Curie temperatures and magnetic hysteresis is shown from susceptibility measurements. An insight into the role of the Sn sites in magnetism and bonding is gained from 119 Sn Mössbauer spectroscopic measurements. Isomer shifts, quadrupole splitting, and magnetic hyperfine fields are interpreted by DFT calculations on chemical bonding, electric field gradients (EFG), Fermi contact, and spin polarization. Magnetic coupling of spins in and between Co-Kagomé layers is studied from experiment and theory for Sn 2 Co 3 S 2− x Se 2 .