J Phys Chem Lett 2021 Apr 2;12(14):3528-3534. Epub 2021 Apr 2.
Hefei National Laboratory for Physical Sciences at the Microscale, CAS Key Laboratory of Materials for Energy Conversion, CAS Center for Excellence in Nanoscience, and School of Chemistry and Materials Sciences, University of Science and Technology of China, Hefei, Anhui 230026, China.
Assembling p orbital ferromagnetic half-metallicity and a topological element, such as a Dirac point at the Fermi level, in a single nanomaterial is of particular interest for long-distance, high-speed, and spin-coherent transportation in nanoscale spintronic devices. On the basis of the tight-binding model, we present an orbital design of a two-dimensional (2D) anionogenic Dirac half-metal (ADHM) by patterning cations with empty d orbitals and anions with partially filled p-type orbitals into a kagome lattice. Our first-principles calculations show that 2D transition-metal peroxides TM(O) (TMO, TM = Ti, Zr, Hf), containing group IVB transition-metal cations [TM] bridged with dioxygen anions [O] in a kagome structure, are stable ADHMs with a Curie temperature over 103 K. Read More