First-principles calculations to investigate structural, electrical, and optical properties of half Heusler alloy LiCrN

• Published in: Physics letters. A 2022-08, Vol.442, p.128178, Article 128178
• Main Authors: Kadhim, Ammar A., Khalaf Al-zyadi, Jabbar M., Nattiq, Maged A.
• Format: Article
• Language: English
• Subjects: DFT study; Half Heusler alloy; Half-metallicity; LiCrN; Optical properties
• ISSN: 0375-9601; 1873-2429
• DOI: 10.1016/j.physleta.2022.128178

It is important in spintronics to find high performance materials that can be employ in this field. Based on the density functional theory (DFT), first principles calculations are utilized to inspect the structural, electrical and optical features of half Heusler structure LiCrN. The equilibrium lattice constant is equal to 5.11 Å. The electronic structure results display that the alloy LiCrN shows a half-metallic property. It appears that this structure has semiconductor property with an indirect band gap of 3.65 eV in (PBE-GGA) and 5.06 eV in (HSEO6) in spin down channel and the other spin channel has metallic property. The Cr atom is more effective than the other elements in this material as it carries more valence electrons in outer shell. The spin polarization shows 100% at the Fermi-level. According to Slater–Pauling rule (Z−t8), the total magnetic moment equals 4 μB. Additionally, we study the optical properties as we have semiconductor property in one of spin channels so it can be a candidate in optoelectronic devices. The results appear that this structure is promising in spintronics potential applications. •The structural, electronic, magnetic, and optical properties of half Heusler alloy LiCrN are examined.•LiCrN is a half-metal with a magnetic moment of 4 μB at equilibrium lattice constant 5.11 Å.•The energy gap and the HM gap in the spin-down channel were calculated as 3.65 and 0.5 eV respectively.•The larger contribution of the total magnetic moment is resulting from the Cr atom.