Investigation of Full-Heusler compound Mn2MgGe for magnetism, spintronics and thermoelectric applications: DFT study

Patel, Pratik D.; Pandya, Jalaja; Shinde, Satyam; Gupta, Sheifali; Som, Narayan N.; Jha, Prafulla K.

doi:10.1016/j.cocom.2020.e00472

Cited by 25 publications

(5 citation statements)

References 30 publications

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“…OLCAO is based on density functional theory (DFT) employing local density approximation (LDA) [36,37]. This approach has proved itself rational and precise in dealing with complex crystalline [38][39][40][41][42] and non-crystalline systems [43,44]. Three types of basis sets are used in OLCAO formalism favorably for the interpretation of results.…”

Section: Computational Detailsmentioning

confidence: 99%

Structural, electronic, bonding and optical properties of LiBaPO₄: A comparative study of monoclinic and trigonal phases

Mehmood¹,

Rasul²,

Hussain³

et al. 2021

Phys. Scr.

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Crystal structure, electronic, bonding and optical properties of monoclinic and trigonal phases of LiBaPO4 compound have been explored using the density functional theory based orthogonalized linear combination of atomic orbitals method. The outcomes of band structure and density of states reveal the insulating direct band gap (E g = 4.62 eV) and semiconducting indirect band gap (E g = 1.12 eV) natures of monoclinic and trigonal phases respectively. The highest bond order and shortest bond length of P–O bond disclose its highest strength over Ba–O and Li–O bonds in both phases of LiBaPO4. with %BO values of 53.20 and 59.34 in M-LiBaPO4 and T-LiBaPO4 respectively. Optical properties in the form of dielectric function, refractive index, optical conductivity and electron energy loss function have been comprehensively described. Dielectric studies demonstrate that the trigonal phase may find its use as a photovoltaic material for solar cell applications.

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Section: Computational Detailsmentioning

confidence: 99%

Structural, electronic, bonding and optical properties of LiBaPO₄: A comparative study of monoclinic and trigonal phases

Mehmood¹,

Rasul²,

Hussain³

et al. 2021

Phys. Scr.

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“…6 The total spin magnetic moment of FeCr-based QHA is found to be 1.00 to 4.00m B per formula unit conrms that the alloys are halfmetallic ferromagnets in nature. 7 In recent years, half metallic, thermoelectric and optical properties in Heusler alloys and perovskite have received a lot of attention from researcher, [8][9][10][11] XTiCl 3 (X = Rb, Cs), 12 FeCrMnSb, 13 FeNbScZ (Z = Al, Ga, Ge, Si), 14 FeCrRuZ (Z = Al, Ga, In & Si), 15 Fe 2 TaZ (Z = Al, Ga & In), 16 Fe 2 VAl, 17 Fe 2 TiZ (Z = Ga, Ge, As, In, Sn & Sb), 18 Fe 2 -TiSi, Fe 2 TiGe and Fe 2 ZrSi, 19 Fe 2 CrSb, 20 Fe 2 TaZ (Z = Al, Ga, In), 21 FeZrTiZ (Z = Si, Sn, Pb), 22 FeCrRuSi, 23 CoZrCrZ (Z = Al, Ga, In), 24 Mn 2 MgGe, 25 XRuCrZ (X = Co, Ni, Rh and Pd; Z = Si and Ge), 26 XCaB (X = Li, Na, K and Rb), 27 ZrTiRhZ (Z = Ge, Sn), 28 CoFeVSb, 29 YFeCrZ (Z = Al, Sb & Sn), 30 CoFeXSn (X = Ru, Zr, Hf & Ta), 31 CoFeRGa (R = Ti, V, Cr, Mn, Cu and Nb), 32 MNiSn 33 Mn 2 ZrX (X = Ge, Si). 34 Alloys have been discovered to be halfmetallic.…”

Section: Introductionmentioning

confidence: 99%

First-principles study on novel Fe-based quaternary Heusler alloys, with robust half-metallic, thermoelectric and optical properties

Prakash

Gopalakrishnan

2023

RSC Adv.

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“…Moreover, half-metallic ferromagnetic (HMFM) is essential in spintronics since it presents a metallic character in one spin channel and semiconducting or insulating property in another, resulting in 100% spin polarisation at the Fermi level 6 , 7 . Cubic perovskites dependent on transition elements are fascinating members of the half-metallic ferromagnetic family 8 – 10 . A recent analysis reported cubic halide double perovskite Cs 2 NaMCl 6 (M = Mn, Co, Ni) 11 to be a half-metallic ferromagnet.…”

Section: Introductionmentioning

confidence: 99%

Exploring the half-metallic ferromagnetism, dynamical and mechanical stability, optoelectronic and thermoelectric properties of K2NaMI6 (M = Mn, Co, Ni) for spintronic applications

Abdullah

Gupta

2023

Sci Rep

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The structural stability, optoelectronic and magnetic characteristics of K2NaMI6 (M = Mn, Co, and Ni) halide double perovskites have been demonstrated to be explained using density functional theory computations. The prominent generalized gradient approximation and integration of the mBJ potential are implemented to estimate the exchange–correlation potential, which is the only unidentified parameter in the state-of-the-art formulism. The structural optimization, mechanical stability criteria, and tolerance factor demonstrate the reliability of the double perovskites in a cubic structure with Fm3m symmetry. The elastic constants facilitated mechanical stability and revealed the brittle nature of these double perovskites. The spin-polarized electronic band profile and the behaviour of the dielectric constant and absorption coefficient in the spin-up and down channels show the presence of half-metallic nature in these materials. Additionally, we examined magnetism and the genesis of the half-metallic gap in this article. The half-metallic and magnetic properties are attributed to the unpaired electrons in the split d-orbitals of the M-sited elements in the crystal field. The Mn-, Co-, and Ni-based double perovskites were found to possess total magnetic moments of 4 μB, 4 μB, and 1 μB, respectively, with the transition metal atoms comprising up the majority of this magnetic moment. The Fermi level’s perfect spin polarisation promotes the potential application of double perovskites in spintronic technology.

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Investigation of Full-Heusler compound Mn2MgGe for magnetism, spintronics and thermoelectric applications: DFT study

Cited by 25 publications

References 30 publications

Structural, electronic, bonding and optical properties of LiBaPO₄: A comparative study of monoclinic and trigonal phases

Structural, electronic, bonding and optical properties of LiBaPO₄: A comparative study of monoclinic and trigonal phases

First-principles study on novel Fe-based quaternary Heusler alloys, with robust half-metallic, thermoelectric and optical properties

Exploring the half-metallic ferromagnetism, dynamical and mechanical stability, optoelectronic and thermoelectric properties of K2NaMI6 (M = Mn, Co, Ni) for spintronic applications

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Investigation of Full-Heusler compound Mn2MgGe for magnetism, spintronics and thermoelectric applications: DFT study

Cited by 25 publications

References 30 publications

Structural, electronic, bonding and optical properties of LiBaPO4: A comparative study of monoclinic and trigonal phases

Structural, electronic, bonding and optical properties of LiBaPO4: A comparative study of monoclinic and trigonal phases

First-principles study on novel Fe-based quaternary Heusler alloys, with robust half-metallic, thermoelectric and optical properties

Exploring the half-metallic ferromagnetism, dynamical and mechanical stability, optoelectronic and thermoelectric properties of K2NaMI6 (M = Mn, Co, Ni) for spintronic applications

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Structural, electronic, bonding and optical properties of LiBaPO₄: A comparative study of monoclinic and trigonal phases

Structural, electronic, bonding and optical properties of LiBaPO₄: A comparative study of monoclinic and trigonal phases