Structural, electronic, magnetic and half-metallic properties of cubic perovskites NaBeO 3 and KBeO 3 using PBE-GGA and
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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 V. Ashwin1 · Mohamed Sheik Sirajuddeen M1 · M. Basheer Ahamed1 · S. Begam Elavarasi2 Received: 22 June 2020 / Accepted: 4 September 2020 © Springer-Verlag GmbH Germany, part of Springer Nature 2020
Abstract First-principle calculations of structural, electronic and magnetic properties of perovskite N aBeO3 and K BeO3 are investigated using Full-Potential Linearized Augmented Plane Wave (FP-LAPW) method. The structural optimization reveals that BeO3 are stable in ferromagnetic state. The calculated formation energies confirm stability in the compounds N aBeO3 and K both the perovskites. Electronic and magnetic properties are studied under GGA-PBE scheme. Further, it is improvised using TB-mBJ potential in exchange–correlation terms and delivered good results. The integer-valued total magnetic moment of 3μB in all cases signifies the half metallicity in reported compounds. The ferromagnetism predicted in both compounds is primarily due to p-orbitals of oxygen. The observed energy gaps in spins are quite larger in TB-mBJ approach and confirm half metallic ferromagnetism in compounds and hence, the compounds could be suitable for spintronic applications. Keywords TB-mBJ · Half-metallic ferromagnetism · Cubic perovskites · Spintronics
1 Introduction In recent years, a new category of materials known as half metals have been found to be promising candidates in the field of spintronics. Unlike conventional electronics, Spintronics utilizes the electron spin in its applications [1–3]. Half metals are hybrids of conductors and semiconductors or insulators in a single material due to the different electronic characteristics in two spin states of electron. In one spin channel, it exhibits metallic behavior; whereas in other spin channel, it exhibits insulating or semiconducting behavior with Fermi level (EF) at the band gap. The half-metallic ferromagnets were first reported by de Groot et al. for NiMnSb and PtMnSb halfHeusler alloys [4, 5]. Later, various materials with different structures were also predicted with half-metallic ferromagnetism experimentally and theoretically which includes CrO2 [6, 7] TiO2 and VO2 [8] in rutile structure, * Mohamed Sheik Sirajuddeen M [email protected]; [email protected] 1
Department of Physics, B.S.A. Crescent Institute of Science and Technology, Chennai, India
Department of Physics, Anna University, Chennai, India
2
half and full-Heusler alloys CoCrZ (Z = S, Se) [9], FeVX (X = Si, Ge, Sn) [10], NaZrZ (Z = P, As, Sb) [11], Ti2YZ (Y = Fe, Co, Ni and Z = Al, Ga, In) [12], Co2MnZ [13],Cr 2GdSi 1-xGe x[14], diluted magnetic semiconductors Cr-doped CdZ (Z = S, Se and Te) [15], Mg-doped SnO2 [16] and C-doped TiO2, ZnO, CdS and ZnS [17–20], Cd1-xCoxX (X = S, Se, Te) [21–23], perovskites (BaCrO3 and B aCr 0.5Ti 0.5O 3) [24], P rMnO 3 [25], B aMnO 3 [26], BaNpO3 [27], double perovskites A2CrWO
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