A new single-layer structure of MBene family: Ti2B

Ozdemir I., Kadioglu Y., AKTÜRK O. Ü., Yuksel Y., Akinci Ü., Akturk E.

JOURNAL OF PHYSICS-CONDENSED MATTER, cilt.31, sa.50, 2019 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 31 Sayı: 50
  • Basım Tarihi: 2019
  • Doi Numarası: 10.1088/1361-648x/ab3d1d
  • Dergi Adı: JOURNAL OF PHYSICS-CONDENSED MATTER
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Anahtar Kelimeler: magnetic ground state, density functional theory, MBene, Curie temperature, TOTAL-ENERGY CALCULATIONS, LI ION BATTERIES, DIRECTIONAL DIFFUSION, MAGNETIC-PROPERTIES, ANODE MATERIAL, CARBIDE MXENE, THIN-FILMS, MONOLAYER, PHOSPHORENE, DENSITY
  • Dokuz Eylül Üniversitesi Adresli: Evet

Özet

In this manuscript, we have carried out a combined study of density functional theory and Monte Carlo (MC) simulations for a thorough examination of a single-layer (SL) Ti2B structure. On the basis of first-principles, spin-polarized density functional calculations, we showed that a free standing SL-Ti2B structure is dynamically and thermally stable. The atomic structure, phonon spectrum, electronic and magnetic properties of the SL-Ti2B structure are analyzed. In order to determine ground state, the structure of Ti2B is optimized for four types of spin oriented configurations, namely ferromagnetic (FM), antiferromagnetic Neel, antiferromagnetic Zigzag and antiferromagnetic Stripy and non-magnetic states. We found that the spin configuration FM corresponds to the ground state for SL-Ti2B. We also found that the Raman-active modes are softening in the antiferromagnetic cases. On the basis of these results, MC simulations show that the magnetic susceptibility, thermal variations of magnetization, and specific heat curves of Ti2B exhibit a phase transition between paramagnetic and FM phases at the Curie temperature of 39.06 K. While SL-Ti2B possess a little out-of-plane magnetic anisotropy, it has not any in plane magnetic anisotropy energy.