Electronic, magneto-optic and thermoelectric properties of KCaN2 Heuslerenes: A DFT study

• Published in: Pramāṇa 2022-09, Vol.96 (4), Article 187
• Main Authors: Hashemzadeh, Sh, Nedaee-Shakarab, B, Elahi, S M, Boochani, A, Akbari, H
• Format: Article
• Language: English
• Subjects: Astronomy; Astrophysics and Astroparticles; Observations and Techniques; Physics; Physics and Astronomy
• ISSN: 0973-7111; 0973-7111
• DOI: 10.1007/s12043-022-02415-x

Based on the density functional theory (DFT), the structural, electronic, optical, magneto-optical and thermoelectric properties of KCaN 2 -K, KCaN 2 -Ca, KCaN 2 -N Heuslerenes have been discussed. Energy changes in the volume of these compounds indicate the presence of their ground-state points. These three structures, KCaN 2 -K, KCaN 2 -Ca and KCaN 2 -N have magnetic moments 3.0, 3.0 and 1.0 µ B . The electronic results indicated that the KCaN 2 -K Heuslerene is a magnetic semiconductor and the other two are half-metallic with 100% spin polarisation. Optical studies showed that in both directions of the incident light (along the x- and z- axes), these compounds have semiconductor behaviour. The highest light response occurs in KCaN 2 -K Heuslerene at the visible edge. KCaN 2 -Ca and KCaN 2 -N Heuslerenes have the lowest optical energy loss function in the IR and visible regions. Also, magnetic behaviour of the KCaN 2 -K, KCaN 2 -Ca and KCaN 2 -N Heuslerenes causes a magnetic response to light in the UV edge region and at higher energies to control the Kerr angle rotation and magnetic polarisation of light.