Coexistence of ferroelectricity and ferromagnetism in vanadium-doped
Phys. Rev. Materials 9, 114415 – Published 19 November, 2025
DOI: https://doi.org/10.1103/3zqc-1gvy
Abstract
Ab initio density-functional calculations show that orthorhombic hafnia mixed with vanadium at low concentration is a ferroelectric and ferromagnetic insulator. The multiorbital degeneracy of singly-occupied V states in the nominally ionic state is broken by magnetism, reduced symmetry, and local distortion, causing a single one-electron majority state per V atom to be occupied. A gap of order 1 eV thus survives at all V concentrations, and intrinsic polarization is preserved at the level of 60–70% of the undoped- value. Magnetization is found to increase linearly with V content, with values of 30–40 at concentrations near the end of the stability range ( V).