An investigation of half-metallic variant perovskites A2NbCl6 (A= K, Rb) for spintronic based applications

Ali, Malak Azmat; Ullah, Rehan; Abdullah, Syed Mohamad Syed; Khan, Mian Abbas; Murtaza, G.; Laref, A.; Kattan, Nessrin A.

doi:10.1016/j.jssc.2020.121823

Cited by 16 publications

(14 citation statements)

References 33 publications

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“…This is the expected result because Nb atom has 5 electrons in 4d orbital, Tc atom has 4 electrons in 4d orbital and 1 electron in 5s orbital. The main electron contributions of 4d orbitals of Nb and Tc atoms have also been shown bySaberi et al (2014) in transition metals doped to GaN nanotubes,Zhang et al (2022) in Tc, Ru, Rh, and Cd doped to the blue P monolayer,Ali et al (2021) in K2NbCl6 and Rb2NbCl6 variant perovskite compounds. In short, the electronic properties obtained in this study gave similar results with many studies in the literature.It can be said that the electron distributions of aluminum and fluorine atoms of both NbAl2F4 and TcAl2F4 spinels have almost 100% symmetry.…”

supporting

confidence: 54%

Comparison of Electronic and Magnetic Properties of 4d Transition Metals Based NbAl2F4 and TcAl2F4 Spinels

Özdemir

2022

Gazi University Journal of Science Part A: Engineering and Innovation

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Half-metallic properties of NbAl2F4 spinel and semiconductor characteristics of TcAl2F4 spinel were investigated with the help of the WIEN2k program. NbAl2F4 spinel shows a metallic character in the up-electron states, while it has a semiconductor nature in the down-electron states. In NbAl2F4 spinel, the Eg bandgaps were calculated in GGA and GGA+mBJ 1.551 eV and 1.622 eV, respectively. The EHM half-metallic bandgaps were obtained 0.410 eV and 0.422 eV, respectively. In the up-spin states of TcAl2F4 spinel, Eg values were obtained 1.199 eV and 1.447 eV for the GGA and GGA+mBJ methods, respectively, while they were obtained 1.281 eV and 1.519 eV in the down-spin states, respectively. When GGA+mBJ is used, it is easily observed that the semiconductor characters increase. Total magnetic moments of NbAl2F4 and TcAl2F4 spinels were calculated 6.00 µB/cell and 10.0 µB/cell, respectively. When both electronic and magnetic moment values are carefully examined, NbAl2F4 and TcAl2F4 spinels can be used as alternative compounds in spintronic applications.

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confidence: 54%

Comparison of Electronic and Magnetic Properties of 4d Transition Metals Based NbAl2F4 and TcAl2F4 Spinels

Özdemir

2022

Gazi University Journal of Science Part A: Engineering and Innovation

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“…A half metallic nature has been reported for other Nb containing variant perovskites. 20 Moreover, it has been explained that the inclusion of Hubbard on-site Coulomb parameter (U) treats the partially filled d-orbitals of Nb and produces significant effect in density of states (DOS) and band structure (BS). 20 In line with these results, we investigated the DOS and BS of both the Tl 2 NbX 6 perovskites have been calculated using GGA and GGA + U and depicted in Figures 4-7.…”

Section: Electronic and Magnetic Propertiesmentioning

confidence: 99%

“…20 Moreover, it has been explained that the inclusion of Hubbard on-site Coulomb parameter (U) treats the partially filled d-orbitals of Nb and produces significant effect in density of states (DOS) and band structure (BS). 20 In line with these results, we investigated the DOS and BS of both the Tl 2 NbX 6 perovskites have been calculated using GGA and GGA + U and depicted in Figures 4-7. In The spins resolve polarizibility at Fermi level is calculated from total DOS using Equation 632…”

Section: Electronic and Magnetic Propertiesmentioning

confidence: 99%

“…The 100% spin resolved polarization has been also confirmed in K 2 NbCl 6 and Rb 2 NbCl 6 . 20 To better understand BS and to find out the origin of half metallicity (P = 100%), we calculated partial DOS (Figures 6 and 7). It can be observed from these figures that the Fermi level in case of both compounds is mainly occupied by Nb states with minor contribution of states of X (Cl/Br) atom.…”

Section: Electronic and Magnetic Propertiesmentioning

confidence: 99%

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Structural, electronic, magnetic and thermoelectric properties of Tl₂NbX₆ (X = Cl, Br) variant perovskites calculated via density functional theory

Ali,

Bahajjaj,

Al‐Qaisi

et al. 2023

J Comput Chem

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This article presents detailed structural, electronic, magnetic, and thermoelectric properties of two experimentally existing isostructural variant perovskite compounds Tl2NbX6 (X = Cl, Br) with the help of first principles calculations. As per requirement of stability in the device applications, the structural and thermodynamic stabilities were, respectively verified by tolerance factor and negative formation energies. The structural parameters in ferromagnetic phase were calculated and found in close agreement with the available experimental results. The electronic nature was found as half metallic from spin polarized calculations of electronic band structures and density of states, where the semiconductor nature was found in the spin down states and metallic nature in the spin up states. The magnetic moments of both the compounds were calculated as 1 μB majorly contributed by Nb atom. The Boltzmann transport theory was implemented via BoltzTraP for calculating the spin resolved thermoelectric parameters, such as Seebeck coefficient, electronic and thermal conductivities, and figure of merit. Overall, both the compounds were found suitable for use in spintronics and spin Seebeck effect for energy applications.

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“…Here, the authors chose the A elements from the K, Rb and Cs elements, which were used most frequently in variant perovskite compounds. Ali et al investigated the half-metallic properties of Cs2NpBr6 and Rb2TaZ6 (Z = Cl, Br) in 2020 and A2NbCl6 (A= K, Rb) and Cs2WX6 (X = Cl, Br) variant perovskite compounds were investigated in 2021 with the help of density functional theory and introduced new compounds that can be used in spintronics to the literature [37][38][39][40]. In addition, the structural, electronic, magnetic, and optical properties of Cs2NbI6 [41] and K2OsX6 (X = Cl, Br) [42], and bulk modulus calculations of A2BX6 variant perovskite compounds [43] were investigated by Ullah et al In Cs2NbI6 compound, ferromagnetic (FM) phase was energetically more stable than non-magnetic (NM) and antiferromagnetic (AFM) phases.…”

Section: Introductionmentioning

confidence: 99%

Ab-initio Calculations of the Half-metallic Ferromagnetic New Variant Perovskites Li2CrO6 and Li2CuO6

Özdemir

2023

Gazi University Journal of Science

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The half-metallic calculations of new variant perovskites Li2CrO6 and Li2CuO6 were carried out by using WIEN2k computational code. First, the ferromagnetic (FM) and non-magnetic (NM) phases were compared, and FM phases were obtained energetically more stable. The equilibrium lattice constants were obtained as 7.63 Å and 7.66 Å for Li2CrO6 and Li2CuO6, respectively. Second, the electronic calculations were performed, and the semiconduction properties were seen in spin-up states while spin-down states showed metallic nature. The band gaps were obtained as 1.806 eV and 1.177 eV for Li2CrO6 and Li2CuO6, respectively. Since variant perovskites Li2CrO6 and Li2CuO6 showed 100% spin polarizations, these were obtained as true half-metallic ferromagnetic materials. Then the total magnetic moments were obtained as 4.00 μB/f.u., 5.00 μB/f.u. When both the electronic and magnetic properties of the compounds are examined, the variant perovskites Li2CrO6 and Li2CuO6 are suitable materials for spintronics applications.

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An investigation of half-metallic variant perovskites A2NbCl6 (A= K, Rb) for spintronic based applications

Cited by 16 publications

References 33 publications

Comparison of Electronic and Magnetic Properties of 4d Transition Metals Based NbAl2F4 and TcAl2F4 Spinels

Comparison of Electronic and Magnetic Properties of 4d Transition Metals Based NbAl2F4 and TcAl2F4 Spinels

Structural, electronic, magnetic and thermoelectric properties of Tl₂NbX₆ (X = Cl, Br) variant perovskites calculated via density functional theory

Ab-initio Calculations of the Half-metallic Ferromagnetic New Variant Perovskites Li2CrO6 and Li2CuO6

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An investigation of half-metallic variant perovskites A2NbCl6 (A= K, Rb) for spintronic based applications

Cited by 16 publications

References 33 publications

Comparison of Electronic and Magnetic Properties of 4d Transition Metals Based NbAl2F4 and TcAl2F4 Spinels

Comparison of Electronic and Magnetic Properties of 4d Transition Metals Based NbAl2F4 and TcAl2F4 Spinels

Structural, electronic, magnetic and thermoelectric properties of Tl2NbX6 (X = Cl, Br) variant perovskites calculated via density functional theory

Ab-initio Calculations of the Half-metallic Ferromagnetic New Variant Perovskites Li2CrO6 and Li2CuO6

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Product

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Structural, electronic, magnetic and thermoelectric properties of Tl₂NbX₆ (X = Cl, Br) variant perovskites calculated via density functional theory