TY - JOUR
T1 - First-principles and Monte Carlo investigation of magnetic properties of two-dimensional transition metal alloyed boron-carbide CrFeBC sheet
AU - Zuntu Abdullahi, Yusuf
AU - Demir Vatansever, Zeynep
AU - Aktürk, Ethem
AU - Akıncı, Ümit
AU - Üzengi Aktürk, Olcay
N1 - Publisher Copyright:
© 2021 Elsevier B.V.
PY - 2022/2/1
Y1 - 2022/2/1
N2 - 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 μeV 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 t-CrFeBC 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.
AB - 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 μeV 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 t-CrFeBC 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.
KW - Boron-carbide CrFeBC sheet
KW - First-principle calculations
KW - High Curie temperature ferromagnetism
KW - Monte Carlo method
KW - Soft magnetic materials
UR - http://www.scopus.com/inward/record.url?scp=85117412529&partnerID=8YFLogxK
U2 - 10.1016/j.commatsci.2021.110964
DO - 10.1016/j.commatsci.2021.110964
M3 - Article
AN - SCOPUS:85117412529
SN - 0927-0256
VL - 202
JO - Computational Materials Science
JF - Computational Materials Science
M1 - 110964
ER -