Magnetic, Electronic, and Optical Studies of Gd-Doped WO3: A First Principle Study

Abstract

Tungsten trioxide (WO3) is mainly studied as an electrochromic material and received attention due to N-type oxide-based semiconductors. The magnetic, structural, and optical behavior of pristine WO3 and gadolinium (Gd)-doped WO3 are being investigated using density functional theory. For exchange-correlation potential energy, generalized gradient approximation (GGA+U) is used in our calculations, where U is the Hubbard potential. The estimated bandgap of pure WO3 is 2.5 eV. After the doping of Gd, some states cross the Fermi level, and WO3 acts as a degenerate semiconductor with a 2 eV bandgap. Spin-polarized calculations show that the system is antiferromagnetic in its ground state. The WO3 material is a semiconductor, as there is a bandgap of 2.5 eV between the valence and conduction bands. The Gd-doped WO3’s band structure shows few states across the Fermi level, which means that the material is metal or semimetal. After the doping of Gd, WO3 becomes the degenerate semiconductor with a bandgap of 2 eV. The energy difference between ferromagnetic (FM) and antiferromagnetic (AFM) configurations is negative, so the Gd-doped WO3 system is AFM. The pure WO3 is nonmagnetic, where the magnetic moment in the system after doping Gd is 9.5599575 μB.