Title: High-pressure induced magnetic phase transition in half-metallic KBeO₃ perovskite
Author(s):

	M. Hamlat (Laboratory of Physico-chemical studies, Dr Tahar Moulay University of Saida, BP 138 Ennasr, 20000 Saida, Algeria) ,
	K. Amara (Laboratory of Physico-chemical studies, Dr Tahar Moulay University of Saida, BP 138 Ennasr, 20000 Saida, Algeria) ,
	K. Boudia (Laboratory of Physico-chemistry of Advanced Materials, University of Djillali Liabes, 22000 Sidi-Bel-Abbes, Algeria) ,
	F. Khelfaoui (Laboratory of Physico-chemical studies, Dr Tahar Moulay University of Saida, BP 138 Ennasr, 20000 Saida, Algeria) ,
	H. Boutaleb (Laboratory of Physico-chemical studies, Dr Tahar Moulay University of Saida, BP 138 Ennasr, 20000 Saida, Algeria)

In this paper, we present the study of the structural, mechanical, magneto-electronic and thermodynamic properties of the perovskite KBeO₃. The calculations were performed by the full potential augmented plane wave method, implemented in the WIEN2k code which is based on density functional theory, using generalized gradient approximation. The computed formation energy and elastic constants indicate the synthesizability and mechanical stability of KBeO₃. Moreover, our results showed that the latter is a half-metallic material with half-metallic gap of 0.67 eV and an integer magnetic moment of 3μ_B per unit cell. In addition, KBeO₃ maintains the half-metallic character under the pressure up to about 97 GPa corresponding to the predicted magnetic-phase transition pressure from ferromagnetic to non-magnetic state. The volume ratio V/V₀, bulk modulus, heat capacity, thermal expansion and the Debye temperature are analyzed using the quasi-harmonic Debye model.

Key words: perovskite, half-metallic character, mechanical stability, magnetic phase transition, thermodynamic properties

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