Investigation of Structural and Electronic Characteristics of TmS Using LSDA and LSDA+U Approximations

This paper investigates the structural, electronic, and magnetic properties of TmS, a rare-earth compound, using LSDA (Local Spin Density Approximation) and LSDA+U (LSDA with Hubbard correction) methods. The results indicate that TmS prefers an antiferromagnetic ground state, suggesting its potential for spintronics applications. The calculated structural parameters, including lattice constants and bulk modulus, are in good agreement with experimental data, demonstrating the reliability of the computational methods utilized.In terms of electronic properties, TmS exhibits metallic behavior, with significant influence from the Coulomb potential on the 4f orbitals of Tm atoms. The inclusion of the Hubbard correction enhances the description of electron-electron interactions within these orbitals, highlighting the role of correlation effects in the material. This study underscores the importance of different approximation methods in accurately predicting the properties of rare-earth materials. By providing a detailed analysis of TmS's magnetic and electronic characteristics, the research bridges the gap between theoretical predictions and experimental findings. These insights contribute to a deeper understanding of TmS and its potential applications in advanced spintronic devices, emphasizing the necessity of sophisticated computational approaches in exploring the complex behavior of such materials.