An Alternative Material for Semiconductor Technologies: Li2VMnBr6 Double Perovskite

Li₂VMnBr₆ double perovskite material was obtained as a ferromagnetic semiconductor. The semiconductor band gaps for the spin-up orientations are 0.3725 eV, 1.7943 eV, and 2.0627 eV for the GGA + PBE, GGA + 3 eV, and GGA + 4 eV approximations, respectively. For the spin-down orientations, these gaps are -2.4070 eV, 3.0968 eV, and 3.0875 eV. The 10.52 Å is the lattice constant at the equilibrium point. Li₂VMnBr₆ is mechanically stable. While it shows ductile character at 0 GPa pressure, it turns into a brittle structure after 10 GPa with increasing pressure. According to the Gibbs energy value, it is also structurally stable at low pressure. According to elastic and thermodynamic calculations, the Debye temperatures at the initial conditions were 212.264 K and 240.76 K. The Curie temperature and formation energy values were obtained as 303 K and -1.291 eV, respectively. The total magnetic moment of Li₂VMnBr₆ double perovskite is obtained as 8.00 µ_B. The most partial contributions come from Mn and V-atoms with the values ​​of 4.4699 µ_B and 2.6219 µ_B. The structural, electronic, and magnetic characteristics of Li₂VMnBr₆ double perovskite material and its elastic properties make it a highly efficient alternative material for semiconductor technologies.