First Principles calculation of Half metallic proprieties of QCrAs (Q=Hf, Ti and Zr)


  • M. I. Babalola Department of Physics, University of Benin, Nigeria
  • B. E. Iyorzor Department of Physics, University of Benin, Nigeria
  • S. O. Ebuwa Department of Physics, University of Benin, Nigeria


Half Heusler, Half metallic gap, Electronic band structure, Mechanical properties


The structural, electrical, magnetic, mechanical, and thermodynamic properties of some novel half-Heusler alloys QCrAs(Q=Hf, Ti and Zr) are investigated using first principles calculations. The results show that the three half Heusler alloys are half metals and they can find application in spintronics industries. They possess magnetic moment of 3\mu_B. The mechanical properties shows that they are mechanically stable. The B/G ratio of the three half-Heusler alloys show that they are ductile in nature and the Poisson’s ratio reveal that the plasticity of TiCrAs and ZrCrAs are higher than that of HfCrAs. The Debye temperature and average sound velocity of ZrCrAs is observed to be higher than the other two alloys. This implies that the thermal conductivity of ZrCrAs is the highest.


C. Hu, K. Xia, X. Chen, X. Zhao & T. Zhu, “Transport mechanisms and property optimization of p-type (Zr, Hf) CoSb half-Heusler thermoelectric materials”, Materials Today Physics 7 (2018) 69. DOI:

R. Hinchet, U. Khan, C. Falconi & S.W. Kim, “Piezoelectric properties in two-dimensional materials: Simulations and experiments”, Materials Today 21 (2018) 611. DOI:

M. V. Shisode, A.V. Humbe, P. B. Kharat & K. M. Jadhav, “Influence of Ba 2+ on opto-electric properties of nanocrystalline BiFeO 3 multiferroic”, Journal of Electronic Materials 48 (2019) 358. DOI:

S. A. Khandy, I. Islam, D. C. Gupta & A. Laref, “Full Heusler alloys (Co2TaSi and Co2TaGe) as potential spintronic materials with tunable band profiles”, Journal of Solid State Chemistry 270 (2019) 173. DOI:

O. Amrich, M. E. A. Monir, H. Baltach, S. B. Omran, X. W. Sun, X. Wang, Y. Al-Douri, A. Bouhemadou & R. Khenata, “Half-metallic ferrimagnetic characteristics of Co 2 YZ (Z= P, As, Sb, and Bi) new full-Heusler alloys: a DFT study”, Journal of Superconductivity and Novel Magnetism 31 (2018) 241. DOI:

P. D. Patel, S. B. Pillai, S. M. Shinde, S. D. Gupta & P. K. Jha, “Electronic, magnetic, thermoelectric and lattice dynamical properties of full heusler alloy Mn2RhSi: DFT study”, Physica B: Condensed Matter 550 (2018) 376. DOI:

N. S. Chauhan, S. Bathula, A. Vishwakarma, R. Bhardwaj, K. K. Johari, B. Gahtori, M. Saravanan & A. Dhar, “Compositional tuning of ZrNiSn half-Heusler alloys: Thermoelectric characteristics and performance analysis”, Journal of Physics and Chemistry of Solids 123 (2018) 105. DOI:

T. Yang, J. You, L. Hao, R. Khenata, Z. Y. Wang & X. Wang, “Structural configuration and phase stability in full Heusler alloys Cr2ZnSi and Cr2ZnGe”, Journal of Magnetism and Magnetic Materials 498 (2020) 166188. DOI:

S. Idrissi, S Ziti, H. Labrim, L. Bahmad, I. El Housni, R. Khalladi, S. Mtougui & N. El Mekkaoui, “Half-metallic behavior and magnetic proprieties of the quaternary Heusler alloys YFeCrZ (Z= Al, Sb and Sn)”, Journal of Alloys and Compounds 820 (2020) 153373. DOI:

G. Rogl, S. Ghosh, L. Wang, J. Bursik, A. Grytsiv, M. Kerber, E. Bauer, R.C. Mallik, X.Q Chen, M. Zehetbauer & P. Rogl, “Half-Heusler alloys: Enhancement of ZT after severe plastic deformation (ultra-low thermal conductivity)”, Acta Materialia, 183 (2020) 285. DOI:

Y. Zhou, J. M. Zhang, Y. H. Huang & X. M. Wei, “The structural, electronic, magnetic and mechanical properties of d0 binary Heusler alloys XF3 (X= Be, Mg, Ca, Sr, Ba)”, Journal of Physics and Chemistry of Solids 138 (2020) 109246. DOI:

Y. Chen, B. Wu, H. Yuan, Y. Feng & H. Chen, “The defect-induced changes of the electronic and magnetic properties in the inverse Heusler alloy Ti2CoAl”, Journal of Solid State Chemistry 221 (2015) 311. DOI:

T. Graf, C. Felser & S. S. Parkin, “Simple rules for the understanding of Heusler compounds”, Progress in solid state chemistry 39 (2011) 1. DOI:

R. Gautier, X. Zhang, L. Hu, L. Yu, Y. Lin, T.O. Sunde, D. Chon, K.R. Poeppelmeier & A. Zunger, “Prediction and accelerated laboratory discovery of previously unknown 18-electron ABX compounds”, Nature chemistry 7 (2015) 308. DOI:

R. A. De Groot, F.M. Mueller, G. G. Van Engen & K. H. J. Buschow, “New class of materials: half-metallic ferromagnets”, Physical Review Letters 50 (1983) 2024. DOI:

G. Binasch, P. Gr¨unberg, F. Saurenbach & W. Zinn, “Enhanced magnetoresistance in layered magnetic structures with antiferromagnetic interlayer exchange”, Physical review B 39 (1989) 4828. DOI:

Y. Fujita, M. Yamada, M. Tsukahara, T. Oka, S. Yamada, T. Kanashima, K. Sawano & K. Hamaya, “Spin transport and relaxation up to 250 k in heavily doped n-type Ge detected using Co 2 FeAl 0.5 Si 0.5 electrodes”, Physical Review Applied 8 (2017) 014007. DOI:

Y. Sakuraba, K. Izumi, T. Iwase, S. Bosu, K. Saito, K. Takanashi, Y. Miura, K. Futatsukawa, K. Abe & M. Shirai, “Mechanism of large magnetoresistance in Co 2 MnSi/Ag/Co 2 MnSi devices with current perpendicular to the plane”, Physical Review B 82 (2010) 094444. DOI:

F. Wu, S. Mizukami, D. Watanabe, E.P. Sajitha, H. Naganuma, M. Oogane, Y. Ando & T. Miyazaki, “Structural and Magnetic Properties of Perpendicular Magnetized Mn2:5Ga Epitaxial Films”, IEEE transactions on magnetics 46 (2010) 1863. DOI:

S. Ikeda, K. Miura, H. Yamamoto, K. Mizunuma, H.D. Gan, M. Endo, S. Kanai, J. Hayakawa, F. Matsukura & H. Ohno, “A perpendicularanisotropy CoFeB–MgO magnetic tunnel junction”, Nature materials 9 (2010) 721. DOI:

P. Giannozzi et al., “QUANTUM ESPRESSO: a modular and opensource software project for quantum simulations of materials”, Journal of physics: Condensed matter 21 (2009) 395502. DOI:

A. Dal Corso, “Elastic constants of beryllium: a first-principles investigation”, Journal of Physics: Condensed Matter 28 (2016) 075401. DOI:

M. I. Babalola, B. E. Iyorzor & O. G. Okocha, “Origin of half-metallicity in XCrBi (X= Hf, Ti, and Zr) half-Heusler alloys”, Materials Research Express 6 (2019) 126301. DOI:

B. E. Iyorzor & M. I. Babalola, “Half-metallic Characteristics of the Novel Half Heusler Alloys XCrSb (X= Ti, Zr, Hf)”, Journal of the Nigerian Society of Physical Sciences 3 (2022) 138. DOI:



How to Cite

Babalola, M. I., Iyorzor, B. E., & Ebuwa, S. O. (2023). First Principles calculation of Half metallic proprieties of QCrAs (Q=Hf, Ti and Zr). Journal of the Nigerian Society of Physical Sciences, 5(1), 1029.



Original Research