Investigating the electronic structure, magnetic, and optical properties of the KCrS half Heusler compound from first principles
DOI:
https://doi.org/10.56714/bjrs.50.1.11Keywords:
KCrS half-Heusler Compound, DFT, Half-metallic, magnetic moment,Abstract
Using first principles calculations, which were conducted within the framework of Density Functional Theory (DFT) and General Gradient Approximation (GGA), which were implemented using the WIEN2k code program, in order to calculate the structural, electronic, magnetic, and optical properties of the KCrS compound. The results show that the compound achieves the property of half-metal at the equilibrium constant (6.63), where it behaves like a metal in the spin up channel while it behaves like a semiconductor in the spin down channel. The total magnetic moment of KCrS is 5, and the energy gap of this compound is (3,29). In addition, the compound showed distinctive optical properties, which makes it a strong choice for optical and optoelectronic uses. High reflection of light appears in UV, and this is important in laser technology and stimulated emission.
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B. E. Iyorzor and M. I. Babalola, "Half-metallic Characteristics of the Novel Half Heusler Alloys XCrSb (X=Ti, Zr, Hf)," J. Nig. Soc. Phys. Sci., vol. 3, pp. 138-145, 2022. Doi:https://doi.org/10.46481/jnsps.2022.297
K. Nawa and Y. Miura, "Ab-initio Search for Half-Metallic Co-based Full Heusler Alloys: Linear-Response-Based DFT+ U Study," 2019. arXiv preprint arXiv:1903.00180.
S. Kämmerer, et al., "Co2MnSi Heusler alloy as magnetic electrodes in magnetic tunnel junctions," Appl. Phys. Lett., vol. 85, no. 1, pp. 79-81, 2004. Doi:https://doi.org/10.1063/1.1769082
J. Winterlik, et al., "Design scheme of new tetragonal heusler compounds for spin-transfer torque applications and its experimental realization," Adv. Mater., vol. 24, no. 47, pp. 6283-6287, 2012. Doi:https://doi.org/10.1002/adma.201201879
J. F. Gregg and P. D. Sparks, "Spin Transistor," U.S. Patent 6 294 785, Sep 25 2001.
G. Tanja, S. S. P. Parkin, and C. Felser, "Heusler Compounds—A Material Class with Exceptional Properties," IEEE Trans. Magn., vol. 47, 2010. Doi:https://doi.org/10.1109/TMAG.2010.2096229
H. Atsufumi and K. Takanashi, "Future perspectives for spintronic devices," J. Phys. D Appl. Phys., vol. 47, 2014. Available: http://iopscience.iop.org/0022-3727/47/19/193001
I. Galanakis, P. H. Dederichs, and N. Papanikolaou, "Slater-Pauling behavior and origin of the half-metallicity of the full-Heusler alloys," Phys. Rev. B, vol. 66, 2002. Doi:https://doi.org/10.1103/PhysRevB.66.174429
S. Sugahara and M. Tanaka, "A spin metal–oxide–semiconductor field-effect transistor using half-metallic-ferromagnet contacts for the source and drain," Appl. Phys. Lett., vol. 84, pp. 2307-2309, 2004.
I. Muhammad, J.-M. Zhang, A. Ali, M. U. Rehman, and S. Muhammad, "First-principles prediction of the quaternary half-metallic ferromagnets TiZrIrZ (Z = Al, Ga or In) for spintronics applications," Thin Solid Films, vol. 690, 2019. Doi:https://doi.org/10.1016/j.tsf.2019.137564
F. Khelfaoui, M. Ameri, D. Bensaid, I. Ameri, and Y. Al-Douri, "Structural, elastic, thermodynamic, electronic, and magnetic investigations of full-heusler compound Ag2CeAl: FP-LAPW method," J. Supercond. Nov. Magnetism, vol. 31, pp. 3183-3192, 2018. Doi:https://doi.org/10.1007/s10948-017-4530-6
R. A. de Groot, F. M. Mueller, P. G. van Engen, and K. H. J. Buschow, "New class of materials: half-metallic ferromagnets," Phys. Rev. Lett., vol. 50, pp. 2024-2027, 1983.
P. Cui, J. Zeng, H. Peng, J.-H. Choi, Z. Li, C. Zeng, C.-K. Shih, J. P. Perdew, and Z. Zhang, "Predictive design of intrinsic half-metallicity in zigzag tungsten dichalcogenide nanoribbons," Phys. Rev. B, vol. 100, 2019. Doi:https://doi.org/10.1103/PhysRevB.100.195304
Lorenzo Poggini, et al., "Vertical tunnel junction embedding a spin crossover molecular film," Advanced Electronic Materials, vol. 4, no. 12, 2018, 1800204. Doi:https://doi.org/10.1088/13616501/aa902c
Feifei Chen, et al., "Fiber optic refractive index and magnetic field sensors based on microhole-induced inline Mach–Zehnder interferometers," Meas. Sci. Technol., vol. 29, no. 4, 2018, 045103.Doi:https://doi.org/10.1088/1361-6501/aa902c.
J. M. Khalaf Al-zyadi, G. Y. Gao, and K. L. Yao, "First-principle study of half-metallicity at the TiPo (001) surface and the TiPo/CdTe (001) interface," Thin Solid Films, vol. 531, pp. 266, 2013. Doi:https://doi.org/10.1016/j.tsf.2013.01.050
J. M. Khalaf Al-zyadi, A. A. Kadhim, and K. L. Yao, "Half-metallicity of the (001), (111) and (110) surfaces of CoRuMnSi and interface half-metallicity of CoRuMnSi/CdS," RSC Adv., vol. 8, pp. 25653, 2018.
J. M. Khalaf Al-zyadi, W. A. Abed, and A. H. Ati, "Bulk, surfaces, and interface investigations of electronic and magnetic properties: A case of the half-Heusler alloy MgCaB," Phys. Let. A, vol. 411, 2021. Doi:https://doi.org/10.1016/j.physleta.2021.127572
J. M. Khalaf Al-zyadi, G. Y. Gao, and K. L. Yao, "First-principles investigation of the structural and electronic properties of bulk full-Heusler alloy Mn2CoSn and its (001) surface," J. Alloys Compd., vol. 565, pp. 17, 2013. Doi:https://doi.org/10.1016/j.jallcom.2013.02.181
J. M. Khalaf Al-zyadi, H. I. Asker, and K. L. Yao, "The half-metallic properties of bulk and the (111), (110) and (001) surfaces for the full Heusler alloy Zr2Vin," Phys. E Low-Dimens. Syst. Nanostruct., vol. 122, pp. 1, 2020. Doi:https://doi.org/10.1016/j.physe.2020.114196
A. R. Mishra and Snehanshu Pal, "First-principles calculations to investigate electronic structure and magnetic, mechanical and thermodynamic properties of d0 half-Heusler LiXN (X= Na, K, Rb) alloys," Solid State Sciences, vol. 118, 2021. Doi:https://doi.org/10.1016/j.solidstatesciences.2021.106633
A. Telfah, S. S. Essaoud, H. Baaziz, Z. Charifi, A. M. Alsaad, M. J. A. Ahmad, R. Hergenröder, and R. Sabirianov, "Density Functional Theory Investigation of Physical Properties of KCrZ (Z = S, Se, Te) Half-Heusler Alloys," Phys. Status Solidi B, 2021. Doi:https://doi.org/10.1002/pssb.202100039.
P. Dharmaraj, A. Amudhavalli, M. Manikandan, Rajeswara Palanichamy R, and K. Iyakutti, "Electronic structure, magnetic and thermodynamic properties of yttrium based half Heusler alloys YXZ (X = Fe, Co, Cr; Z = As, Sb): A first principles study," Computational Condensed Matter, vol. 34, 2023. Doi:https://doi.org/10.1016/j.cocom.2022.e00776.
J. M. Khalaf Al-zyadi, H. I. Asker, "A study half-metallic surfaces of the full-Heusler Sc2CrGe compound and the interface of Sc2CrGe/InSb (111)," J. Electron Spectrosc. Relat Phenom., vol. 249, 2021. Doi:https://doi.org/10.1016/j.elspec.2021.147060
R. Prakash, G. Kalpana, "First-principles study on novel Fe-based quaternary Heusler alloys, with robust half-metallic, thermoelectric and optical properties," RSC Adv., vol. 13, pp. 10847, 2023.
A. Anjami, A. Boochani, S. M. Elahi, H. Akbari, "Ab-initio study of mechanical, half-metallic and optical properties of Mn2ZrX (X = Ge, Si) compounds," Results in Physics, vol. 7, pp. 3522–3529, 2017. Doi:https://doi.org/10.1016/j.rinp.2017.09.008.
A. A. Nasser, J. M. AL- Zyadi, "Investigate the electrical structure, optical characteristics, and phonon transport of the rock-salt (RS) CrTe monolayer using first-principles methods," J. Basrah Res. (Sci.), vol. 49(1), pp. 57, 2023. Doi:https://doi.org/10.56714/bjrs.49.1.6
F. Mostari, Md. A. Rahman, R. Khatun, "First Principles Study on the Structural, Elastic, Electronic and Optical Properties of Cubic ‘Half-Heusler’ Alloy RuVAs Under Pressure," Int. J. Mat. Math. Sci., vol. 2(4), pp. 51-63, 2020. Doi:https://doi.org/10.34104/ijmms.020.051063
M. Ahmad, Naeemullah, G. Murtaza, R. Khenata, S. Bin Omran, A. Bouhemadou, "Structural, elastic, electronic, magnetic and optical properties of RbSrX (C, SI, Ge) half-Heusler compounds," J. Magn. Magn. Mater., vol. 377, pp. 204–210, 2015. Doi:http://dx.doi.org/10.1016/j.jmmm.2014.10.108
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