First-principles and Monte Carlo investigation of magnetic properties of two-dimensional transition metal alloyed boron-carbide CrFeBC sheet

Abdullahi Y. Z., DEMİR VATANSEVER Z., AKTÜRK E., AKINCI Ü., AKTÜRK O. Ü.

COMPUTATIONAL MATERIALS SCIENCE, cilt.202, 2022 (SCI-Expanded) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 202
  • Basım Tarihi: 2022
  • Doi Numarası: 10.1016/j.commatsci.2021.110964
  • Dergi Adı: COMPUTATIONAL MATERIALS SCIENCE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, PASCAL, Aerospace Database, Applied Science & Technology Source, Chimica, Communication Abstracts, Compendex, Computer & Applied Sciences, INSPEC, Metadex, Civil Engineering Abstracts
  • Anahtar Kelimeler: Boron-carbide CrFeBC sheet, High Curie temperature ferromagnetism, Monte Carlo method, First-principle calculations, Soft magnetic materials, GRAPHITIC CARBON NITRIDE, HIGH-TEMPERATURE FERROMAGNETISM, FE, MONOLAYER, CLUSTERS, ATOMS, RU
  • Dokuz Eylül Üniversitesi Adresli: Evet

Özet

We identify a new two-dimensional (2D) tetragonal phase of transition metal alloyed boron-carbide (t-CrFeBC) sheet through combined first-principles calculations and Monte Carlo (MC) simulations. The t-CrFeBC sheet prefers a ferromagnetic ground state with the metallic electronic property. Also, the t-CrFeBC sheet is dynamically and thermally stable. t-CrFeBC exhibits sizable magnetic anisotropy energy (MAE) of 120 mu eV per CrFe alloy with an in-plane easy axis (EA) magnetization direction. Moreover, hysteresis loops and other hysteresis related properties (coercivity and remanent magnetization) which are evidence of existence of ferromagnetism in the tCrFeBC sheet are presented for a wide range of temperature. MC simulation results indicate that t-CrFeBC sheet is soft magnetic material with a small coercieve field and narrow rectangular shaped hysteresis curve near the room temperature. All results show that 2D t-CrFeBC sheet holds a unique promise for advanced magnetic device applications.