Abstract
In this paper, novel perovskite compounds \(\hbox {XMgO}_{{3}}\) (\(\hbox {X}=\hbox {Na}\), K and Rb) have been investigated intensively in the framework of density functional theory. The results of the magnetic and electronic properties of the perovskite reveal that the three perovskites are ferromagnets and are half-metals which make them ideal for spintronic devices. The magnetic moment of each perovskite is 3 \(\mu _{\mathrm{B}}\). The compounds are also found to be mechanically and thermodynamically stable. From their B/G ratios, it is found that they are ductile and have high specific heat capacities. When subjected to strains below their equilibrium lattice constants, the three compounds lose their magnetic moment.
Similar content being viewed by others
References
M Hamlat, K Boudia, K Amara, F Khelfaoui and N Marbouh, Comput. Condens. Matter 23, 00456 (2020)
R A De Groot, F M Mueller, P G Van Engen and K H J Buschow, Phys. Rev. Lett. 50, 2024 (1983)
M I Babalola and B E Iyorzor, J. Magn. Magn. Mater. 491, 165560 (1983)
H Abbassa, A Labdelli, S Meskine, Y B Cherif and A Boukortt, Mod. Phys. Lett. B 34(2), 2050028 (1983)
C Wu, W Zheng, N Si, W J Feng, F G Zhang and W Jiang, Chin. J. Phys. 66, 436 (2020)
O Hamidane, A Meddour and C Bourouis, J. Super. Nov. Mag. 32, 2155 (2019)
Q Mahmood, B U Haq, M Yaseen, A Shahid and A Laref, Solid-State Commun. 299, 113654 (2019)
S A Khandy and D C Gupta, Mater. Chem. Phys. 198, 380 (2017)
M K Butt, M Yaseen, J Iqbal, A S Altowyan, A Murtaza, M Iqbal and A Laref, J. Phys. Chem. Solids 154, 110084 (2021)
Z Ali, I Ahmad and A H Reshak, Physica B 410, 217 (2013)
D Zhou, T Zhou, Y Tian, X Zhu and Y Tu, J. Nano. 2018, 1687 (2018)
H Van Leuken and R A De Groot, Phys. Rev. Lett. 74, 1171 (1995)
G Y Gao and K L Yao, Appl. Phys. Lett. 103, 232409 (2013)
N Abbouni, S Amari, H Sadouki, A Belkadi, Y Zaoui, K O Obodo, L Beldi and B Bouhafs, Spin 8, 1850020 (2018)
X T Wang, G D Liu, H Rozale, X F Liu, W H Wang, G H Wu and X F Dai, Comput. Mater. Sci. 104, 1 (2015)
J Du, S Dong, Y L Lu, H Zhao, L Feng and L Y Wang, J. Magn. Magn. Mater. 428, 250 (2017)
A R Mishra and S Pal, Solid-State Sci. 304, 106633 (2021)
F Khelfaoui, K Amara, H Boutaleb, M Hamlat, K Boudia, Y S Abderrahmane and N Marbouh, Comput. Condens. Matter 21, 00399 (2019)
P Giannozzi et al, J. Phys.: Condens. Matter 21, 395502 (2009)
A Dal Corso, J. Phys.: Condens. Matter 28, 075401 (2016)
H Rozale, M Khetir, A Amar, A Lakdja, A Sayede and O Benhelal, Superlatt. Microstruct. 74, 146 (2014)
L Fan, F Chen and Z Q Chen, J. Magn. Magn. Mater. 478, 264 (2019)
B E Iyorzor and M I Babalola, Pramana – J. Phys. 94, 1 (2020)
H Hocine, K Amara and F Khelfaoui, Appl. Phys. A 126, 1 (2020)
S A Khandy, I Islam, D C Gupta, R Khenata and A Laref, Sci. Rep. 9, 1 (2019)
M Fujikane, D Setoyama, S Nagao, R Nowak and Syamanaka, J. Alloys Compds 431, 250 (2007)
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Babalola, M.I., Iyorzor, B.E. First-principles investigation of electronic, structural, magnetic and thermodynamic properties of \(\hbox {XMgO}_{{3}}\) (\(\hbox {X}=\hbox {Na}\), K and Rb). Pramana - J Phys 96, 76 (2022). https://doi.org/10.1007/s12043-022-02321-2
Received:
Revised:
Accepted:
Published:
DOI: https://doi.org/10.1007/s12043-022-02321-2