Structural and magnetic properties of TlTF3 (T=Fe, Co and Ni) by hybrid functional theory

NT studies are performed to investigate the structural, mechanical and magneto electronic properties of the TlTF3 (T=Fe, Co and Ni) perovskites for the first time using GGA, GGA+U and hybrid density Functional theory (HF). Our calculations show that HF give better results than GGA and GGA+U and more consistent with the experiments. The comparison of the lattice constants calculated by HF with experiments shows a maximum underestimation less than 02%. The chemical bonding between different ions in these compounds is explained on the bases of electronic clouds, which reveals that in TIFeF3, Fe has more ionic character with F than the rest. The mechanical properties explain the hardness of these compounds and show that TlFeF3 is more ductile. Spin-dependent electronic band profiles show that TlFeF3 and TlCoF3 are metallic, whereas TlNif(3) is pseudo direct wide bandgap semiconductor. The stable magnetic phase optimizations and the calculated magnetic susceptibility confirm that TlFeF3 and TlNiF3 are ferromagnetic whereas TlCoF3 is anti-ferromagnetic material. (C) 2015 Elsevier B.V. All rights reserved.