First-principles search for half-metallic ferromagnetism in CsCrZ2 (Z = O, S, Se or Te) Heusler alloys

Mushtaq, Muhammad; Muhammad, Iltaf; Ali, Anwar; Sattar, Md. Abdus; Suleman, Muhammad

doi:10.1016/j.jmgm.2020.107620

Cited by 9 publications

(5 citation statements)

References 44 publications

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“…The total formation energy per atom calculated for RbTaO 3 is −3.54 eV, while for FrTaO 3 it is −2.91 eV. Its negative value is clear indicator of thermodynamic stability 31 because sum of energies of individual elements is greater than that of the compound. In addition, as the formation energy lowers on increasing atomic radii, thus, in our cases, size of cations (Rb, Fr) has shown dominating effect on the formation energy.…”

Section: Resultsmentioning

confidence: 91%

“… 21 In addition, the magnitude of energy required to decompose any compound into its constituent atoms is recognized as cohesive energy. The positive value of this cohesive energy in the ground state indicates structural stability of any material 29‐31 . According to literature, 29‐31 cohesive energy per atom can be expressed as given in Equation ):

E_{coh} = - ([], E_{italicXTa O_{3}}^{tot} - {(E_{X}^{italictot} + E_{italicTa}^{italictot} + 3 E_{O}^{italictot})}_{isolated})

…”

Section: Resultsmentioning

confidence: 99%

“…The positive value of this cohesive energy in the ground state indicates structural stability of any material. [29][30][31] According to literature, [29][30][31] cohesive energy per atom can be expressed as given in Equation ( 1):…”

Section: Resultsmentioning

confidence: 99%

“…Relatively, large value of the cohesive energy for RbTaO 3 indicates that it is harder than FrTaO 3 , which is in consistent with results of Bulk and Young's moduli computed in our former study. 21 The total formation energy was also calculated in order to probe thermodynamic stability 31 of the considered systems as expressed below. 34,35…”

Section: Resultsmentioning

confidence: 99%

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DFT ‐based insight into the magnetic and thermoelectric characteristics of XTaO ₃ (X = Rb, Fr) ternary perovskite oxides for optoelectronic applications

et al. 2020

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Summary Nowadays, there exists an increasing trend of investigating ternary perovskite oxide materials because of their wide applications in solar cells and similar electronic and optoelectronic devices. This work describes a systematic study performed through state‐of‐the‐art ab initio density functional theory (DFT) approach associated with the magnetic, electronic, and thermoelectric behavior of XTaO3 (X = alkali metals i.e., Rb, Fr) tantalate perovskite oxides. These compounds are found to be semiconductor because both materials have shown significant values of the band gap energy, that is, indirect energy band gap of 1.12 eV (↑↓) in RbTaO3 and direct band gap of 1.08 eV (↑↓) in FrTaO3. The calculated formation energies appear to be decreasing such as −3.54 and −1.92 eV for RbTaO3 and FrTaO3, respectively. The analysis through projected density of states discloses that Fr‐6p and 2p states from anion sites have shown overall contribution in forming the highest edge of the valence band (VBM), while, Ta‐5d states have depicted chief role to form major part of the conduction band minima, thereby, contributing in electronic conductivity. The much better values of thermoelectric parameters such as power factor of (5.5062 × 1013 W.m−1.K−2.s−1) and figure of merit (0.82) demonstrate that RbTaO3 is more dominating and promising semiconducting material which would, comparatively, be deemed an appropriate candidate for application in developing efficient thermoelectric devices. Finally, on the bases of above cited facts and the already existing data on similar perovskite oxides, it can be speculated that the studied compounds seem potential candidates to understand underlying physics and for possible applications in thermoelectric and other allied devices.

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Section: Resultsmentioning

confidence: 91%

E_{coh} = - ([], E_{italicXTa O_{3}}^{tot} - {(E_{X}^{italictot} + E_{italicTa}^{italictot} + 3 E_{O}^{italictot})}_{isolated})

…”

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

See 2 more Smart Citations

DFT ‐based insight into the magnetic and thermoelectric characteristics of XTaO ₃ (X = Rb, Fr) ternary perovskite oxides for optoelectronic applications

et al. 2020

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“…Therefore, semi-metallic materials are preferred materials for manufacturing magnetic ionimplanted DMS electronic devices. [4][5][6][7][8] Recently, investigations of DMS have mainly focused on III-V, IV, II-VI, oxide and sulde semiconductors, such as GaAs, GaN, Si, Ge, ZnO, MoS 2 , etc. [9][10][11][12][13] The preparation of DMS mainly uses transition metal atoms or rare earth ions, which have spin magnetic moment, doped to substitute some atoms in the semiconductor material.…”

Section: Introductionmentioning

confidence: 99%

Improving the magnetic moment of Ca₂Ge and promoting the conversion of semiconductors to diluted magnetic semiconductors using Mn-doping

Cen,

Tian

2024

RSC Adv.

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Comprehensive analysis of the phase stability, optoelectronic, mechanical, thermodynamic, and vibrational properties for prospective optoelectronic applications of novel combinations of chalcogenides XScTe2 (X = Li, Rb) by employing density functional theory

Khalil,

Hussain,

Zafar

et al. 2024

J Mater Sci

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First-principles search for half-metallic ferromagnetism in CsCrZ2 (Z = O, S, Se or Te) Heusler alloys

Cited by 9 publications

References 44 publications

DFT ‐based insight into the magnetic and thermoelectric characteristics of XTaO ₃ (X = Rb, Fr) ternary perovskite oxides for optoelectronic applications

DFT ‐based insight into the magnetic and thermoelectric characteristics of XTaO ₃ (X = Rb, Fr) ternary perovskite oxides for optoelectronic applications

Improving the magnetic moment of Ca₂Ge and promoting the conversion of semiconductors to diluted magnetic semiconductors using Mn-doping

Comprehensive analysis of the phase stability, optoelectronic, mechanical, thermodynamic, and vibrational properties for prospective optoelectronic applications of novel combinations of chalcogenides XScTe2 (X = Li, Rb) by employing density functional theory

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First-principles search for half-metallic ferromagnetism in CsCrZ2 (Z = O, S, Se or Te) Heusler alloys

Cited by 9 publications

References 44 publications

DFT ‐based insight into the magnetic and thermoelectric characteristics of XTaO 3 (X = Rb, Fr) ternary perovskite oxides for optoelectronic applications

DFT ‐based insight into the magnetic and thermoelectric characteristics of XTaO 3 (X = Rb, Fr) ternary perovskite oxides for optoelectronic applications

Improving the magnetic moment of Ca2Ge and promoting the conversion of semiconductors to diluted magnetic semiconductors using Mn-doping

Comprehensive analysis of the phase stability, optoelectronic, mechanical, thermodynamic, and vibrational properties for prospective optoelectronic applications of novel combinations of chalcogenides XScTe2 (X = Li, Rb) by employing density functional theory

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DFT ‐based insight into the magnetic and thermoelectric characteristics of XTaO ₃ (X = Rb, Fr) ternary perovskite oxides for optoelectronic applications

DFT ‐based insight into the magnetic and thermoelectric characteristics of XTaO ₃ (X = Rb, Fr) ternary perovskite oxides for optoelectronic applications

Improving the magnetic moment of Ca₂Ge and promoting the conversion of semiconductors to diluted magnetic semiconductors using Mn-doping