Electronic and magnetic properties of ternary sulfide Rb2Mn3S4


 Semiconducting materials, especially with a direct band gap, are helpful for modern photovoltaic and optoelectronic device fabrication. Here, based on density functional theory calculations, we predict the electronic magnetic properties of Rb2Mn3S4 by using full potential local orbital code. Considering different configurations such as nonmagnetic, ferromagnetic, ferrimagnetic, antiferromagnetic, ground state was found to be ferrimagnetic lowest total energy. The calculated effective moment is 10μBunit cell (two formula units) resulting from opposite spin interaction between Mn (I) (II) atoms in Rb2Mn3S4. From our semiconductor energy gap 0.75 eV. With inclusion Coulomb (i.e., GGA+U), rise 2.34 eV U = 4 eV.