Ordered double-M elements MXenes TiMC: Large in-plane stiffness and ferromagnetism

Y. Hu, X. L. Fan, W. J. Guo, Y. R. An, Z. F. Luo, J. Kong

Research output: Contribution to journalArticlepeer-review

22 Scopus citations

Abstract

By performing the density functional theory type of first-principles calculations, we investigate four ordered double-M elements MXenes, TiMC (M = Zr, Hf, Cr and Mo) which contain one more element than Ti2C and may offer new physical properties. Our calculation results show that these monolayers are not only dynamically stable, but also have large in-plane stiffness. We demonstrate the intrinsic ferromagnetism of metallic TiZrC and TiHfC whose Curie temperatures are higher than that of Ti2C. And, differing from Cr2C in which the four 3d electrons of the divalent Cr atoms are fully polarized, the partially polarized Cr atoms in TiCrC are anti-ferromagnetic coupling with each other. Additionally, we predict that the 1%–3% compressive strain turns TiZrC and TiHfC into ferromagnetic half-metals with 100% spin-polarization at Fermi level. More importantly, our calculations show that TiZrC, TiHfC and TiMoC with surface terminated by O atoms all convert into semiconducting with direct band gap around 1.40 eV, while TiCrCF2 is ferromagnetic half-metal with large energy gap of 3.14 eV for the semiconducting spin channel.

Original languageEnglish
Article number165280
JournalJournal of Magnetism and Magnetic Materials
Volume486
DOIs
StatePublished - 15 Sep 2019

Keywords

  • Electronic properties
  • First-principles study
  • Magnetic properties
  • Mechanical properties
  • MXenes

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