First-principles study on structural, mechanical, and magneto-electronic properties in new half-metallic perovskite LiBeO3

Khelfaoui, Friha; Amara, Kadda; Boutaleb, Habib; Hamlat, Mama; Boudia, Keltouma; Abderrahmane, Y. Si; Marbouh, N.

doi:10.1016/j.cocom.2019.e00399

Cited by 15 publications

(4 citation statements)

References 37 publications

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“…The total magnetic moment of our studied compound has the integer value of 3µ B . Such as our previously studied compounds LiBeO 3 and KMgO 3 [6,7], the magnetic moment value of 3.0µ B can be clarified by the existance of 21 valence electrons in KBeO 3 . The single valence electron of K and two electrons of Be are attracted by the Oxygen atoms.…”

Section: Magnetic Propertiesmentioning

confidence: 76%

“…The perovskite oxides system ABO 3 has attracted much attention because of their properties, according to the choice of elements A and B, including antiferromagnetism (LaTiO 3 ) [1], ferroelectricity (BaTiO 3 ) [2], ferroelasticity (SrTiO 3 ) [3], antiferroelectricity (PbZrO 3 ) [4] , ferromagnetism (YTiO 3 ) [5], half-metal ferromagnets (LiBeO 3 [6], KMgO 3 [7]). Recently, ferromagnetic materials have been gaining importance in spintronics.…”

Section: Introductionmentioning

confidence: 99%

“…In a recent paper, Khandy et al [11] showed that BaNpO 3 is half-metallic ferromagnet, using modified Becke and Johnson Gradient (spin) Generalized (mBJ-GGA) and Hubbard potential approximations (GGA+U), and it may be utilized for spintronic devices. Few researches were carried out on the half-metallic behavior in perovskite oxides without transition (TM) or rare-earth (RE) elements, such as our previous works on LiBeO 3 [6] and KMgO 3 [7]. In focusing on finding out more half-metallic perovskites, without d and f elements, we report a theoretical investigation of the structural, elastic, electro-magnetic and thermodynamic properties of the hypothetical compound KBeO 3 .…”

Section: Introductionmentioning

confidence: 99%

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High-pressure induced magnetic phase transition in half-metallic KBeO3 perovskite

Hamlat¹,

Amara²,

Boudia³

et al. 2020

Condens. Matter Phys.

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In this paper, we present the study of the structural, mechanical, magneto-electronic and thermodynamic properties of the perovskite KBeO 3. 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 KBeO 3. Moreover, our results showed that the latter is a half-metallic material with halfmetallic gap of 0.67 eV and an integer magnetic moment of 3µ B per unit cell. In addition, KBeO 3 maintains the half-metallic character under the pressure up to about 97 GPa corresponding to the predicted magneticphase transition pressure from ferromagnetic to non-magnetic state. The volume ratio V/V 0 , bulk modulus, heat capacity, thermal expansion and the Debye temperature are analyzed using the quasi-harmonic Debye model.

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Section: Magnetic Propertiesmentioning

confidence: 76%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

High-pressure induced magnetic phase transition in half-metallic KBeO3 perovskite

Hamlat¹,

Amara²,

Boudia³

et al. 2020

Condens. Matter Phys.

Self Cite

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“…Perovskites can be half-metallic ferromagnets without transition elements in the oxygen octahedron. In this case, oxygen is responsible for the appearance of magnetism [24][25][26][27][28].…”

Section: Introductionmentioning

confidence: 99%

Study of structural, dynamical stability, electronic magnetic and optical properties of RbSnO₃ oxide perovskite compound using the density functional theory approach

Boualleg,

Meddour,

Gous

2024

Phys. Scr.

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This study investigates the structural, phonon ,elastic, electronic, magnetic and optical properties of cubic perovskite RbSnO3. The calculations are based on the linearized augmented plane wave method with total potential (FP-LAPW), implemented in the Wien2k code; two approximations are used for calculate properties, PBE-GGA and TB-mBJ . The values of the tolerance factor and the formation energy of this material indicate that it is stable in the cubic structure of Pm3̅m symmetry. The Born criteria for the compound under study confirm its mechanical stability, while its phonon dispersion curves confirm its dynamic stability. The results of the electronic and magnetic properties show that the compound is ferromagnetic (FM) semi-metallic (DM) with semiconductor behavior in the majority spin channel and with an indirect gap in the M → ɼ direction and having a total magnetic moment equal to 1 μB and a Curie temperature equal to 527 K. The optical spectra of the compound indicate high conductivity optical, strong reflection and strong absorption at high energies, around 20 eV. In view of these results, the RbSnO3 perovskite can be a promising candidate for spintronics applications as it can be used in optical devices working in the ultraviolet (UV) light region.

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Structural, electronic, magnetic and half-metallic properties of cubic perovskites NaBeO3 and KBeO3 using PBE-GGA and TB-mBJ approach: A DFT perspective

et al. 2020

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First-principles study on structural, mechanical, and magneto-electronic properties in new half-metallic perovskite LiBeO3

Cited by 15 publications

References 37 publications

High-pressure induced magnetic phase transition in half-metallic KBeO3 perovskite

High-pressure induced magnetic phase transition in half-metallic KBeO3 perovskite

Study of structural, dynamical stability, electronic magnetic and optical properties of RbSnO₃ oxide perovskite compound using the density functional theory approach

Structural, electronic, magnetic and half-metallic properties of cubic perovskites NaBeO3 and KBeO3 using PBE-GGA and TB-mBJ approach: A DFT perspective

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First-principles study on structural, mechanical, and magneto-electronic properties in new half-metallic perovskite LiBeO3

Cited by 15 publications

References 37 publications

High-pressure induced magnetic phase transition in half-metallic KBeO3 perovskite

High-pressure induced magnetic phase transition in half-metallic KBeO3 perovskite

Study of structural, dynamical stability, electronic magnetic and optical properties of RbSnO3 oxide perovskite compound using the density functional theory approach

Structural, electronic, magnetic and half-metallic properties of cubic perovskites NaBeO3 and KBeO3 using PBE-GGA and TB-mBJ approach: A DFT perspective

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Study of structural, dynamical stability, electronic magnetic and optical properties of RbSnO₃ oxide perovskite compound using the density functional theory approach