Half-metallic stability of the cubic Perovskite KMgO3

Hamlat, Mama; Boudia, Keltouma; Amara, Kadda; Khelfaoui, Friha; Marbouh, N.

doi:10.1016/j.cocom.2020.e00456

Cited by 25 publications

(7 citation statements)

References 33 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: 75%

“…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%

“…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%

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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: 75%

Section: Introductionmentioning

confidence: 99%

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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“…31 However, the magnetic moment increased by unity (1 m B ) when the rst group element K occupied the X-site. 32 In the present study, we have investigated the possible changes in the magneto-electronic prole of XBeO 3 that might occur if the Be-site atom is replaced by other alkaline earth elements. Therefore, herein study based on the DFT calculations, we have analyzed the structural, electronic, magnetic, and thermophysical properties of BaMO 3 (M ¼ Mg and Ca) perovskites.…”

Section: Introductionmentioning

confidence: 99%

New ferromagnetic half-metallic perovskites for spintronic applications: BaMO₃ (M = Mg and Ca)

2020

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“…15 Moreover, double perovskite oxides with halfmetallic and magnetic characteristics have been studied using Monte Carlo simulations. [16][17][18][19] From literature survey, it is worth noting that half-metallic perovskite have alluring characteristics with multi functionalities e. g., these are good piezoelectric, 20 good superconductors, 21 good ferroelectric 22 and excellent thermoelectric 23 materials. Inspired by a wide variety of technological applications of novel double perovskites, we carried out a density functional theory-based study of vanadium-based double perovskite Cs 2 VX 6 (X=Cl, Br).…”

mentioning

confidence: 99%

Analysis of Structural Stability and Half-Metallic Ferromagnetism of Cs₂VX₆ (X=Cl, Br) Double-Perovskites for Spintronic Applications: Ab-Initio Simulations

Niaz,

Khan,

Noor

et al. 2023

ECS J. Solid State Sci. Technol.

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Spintronics has become an emerging field based on electronic spin usage for various technological applications. Herein, we explored the ferromagnetic characteristics of novel double-perovskite Cs2VX6 (X=Cl, Br) compounds within the framework of density functional theory. In search of the most stable ground state, we found the ferromagnetic state is at the lowest possible energy state. The structural stability in the cubic phase was assessed from the Goldschmidt tolerance factor, and negative values of formation energies confirmed thermodynamic stability for both compounds. The existence of all positive frequencies in phonon spectra indicates both compounds are thermodynamically stable, and their spin-polarized density of states and band structures revealed the half-metallic ferromagnetism nature. The 100% spin polarization factor and the reasonable magnetic moment values suggest these double-perovskites potential in spintronic applications. Additionally, the thermoelectric response, regarding high power factors suggests these double-perovskites suitability for thermoelectric device applications.

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Half-metallic stability of the cubic Perovskite KMgO3

Cited by 25 publications

References 33 publications

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

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

New ferromagnetic half-metallic perovskites for spintronic applications: BaMO₃ (M = Mg and Ca)

Analysis of Structural Stability and Half-Metallic Ferromagnetism of Cs₂VX₆ (X=Cl, Br) Double-Perovskites for Spintronic Applications: Ab-Initio Simulations

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Half-metallic stability of the cubic Perovskite KMgO3

Cited by 25 publications

References 33 publications

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

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

New ferromagnetic half-metallic perovskites for spintronic applications: BaMO3 (M = Mg and Ca)

Analysis of Structural Stability and Half-Metallic Ferromagnetism of Cs2VX6 (X=Cl, Br) Double-Perovskites for Spintronic Applications: Ab-Initio Simulations

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Product

Resources

About

New ferromagnetic half-metallic perovskites for spintronic applications: BaMO₃ (M = Mg and Ca)

Analysis of Structural Stability and Half-Metallic Ferromagnetism of Cs₂VX₆ (X=Cl, Br) Double-Perovskites for Spintronic Applications: Ab-Initio Simulations