Theoretical investigation of electronic performance, half-metallicity, and magnetic properties of Cr-substituted BaTe

Berriah, Khelifa; Doumi, Bendouma; Mokaddem, Allel; Elkeurti, Mohammed; Sayede, Adlane; Tadjer, A.; Araújo, João P.

doi:10.1007/s10825-018-1192-y

Cited by 22 publications

(11 citation statements)

References 54 publications

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“…The result of wide-indirect gap of 5.392 eV of CaO is in good agreement with recent calculated value of 5.35 eV of Tran and Blaha ( 2017 ) study using the same TB-mBJ potential (Becke and Johnson, 2006 ; Tran and Blaha, 2009 ), and it is better than the values ranging from 3.437 to 3.67 eV of Fan et al ( 2015 ), Nejatipour and Dadsetani ( 2015 ), Yang et al ( 2016 ), Tran and Blaha ( 2017 ), Salam ( 2018 ) found by the LDA (Perdew and Zunger, 1981 ; Perdew and Wang, 1992 ), GGA-WC (Wu and Cohen, 2006 ), GGA-PBE (Perdew et al, 1996 ), and GGA-PBEsol exchange potentials (Perdew et al, 2008 ). The TB-mBJ provides accurate gap for CaO because he is known for its performance in the calculation of electronic structures of insulators and semiconductors with respect to LDA and all forms of GGA approximations (Bhattacharjee and Chattopadhyaya, 2017a , b ; Chattopadhyaya and Bhattacharjee, 2017 ; Berriah et al, 2018 ).…”

Section: Resultsmentioning

confidence: 99%

Recent Insights Into Electronic Performance, Magnetism and Exchange Splittings in the Cr-substituted CaO

Doumi¹,

Mokaddem²,

Tadjer³

et al. 2020

Front. Chem.

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The first-principles computations of density functional theory are employed to characterize the structural properties, electronic structures, and ferromagnetism induced by Cr impurities in Ca 1-x Cr x O compounds at concentrations x = 0. 25, 0.5, and 0.75. The dynamic stability is performed by the phonon spectra calculations. The structural parameters are computed by using Wu-Cohen generalized gradient approximation, while the electronic and magnetic properties are determined by the accurate Tran-Blaha-modified Becke-Johnson exchange potential. The crystal field, direct and indirect exchange splittings were investigated to determine the origin and stability of ferromagnetic state configuration. The Ca 1-x Cr x O systems have right half-metallicities, which are verified by the spin polarization of 100% and the integer values of total magnetic moments. The Ca 0.75 Cr 0.25 O, Ca 0.5 Cr 0.5 O, and Ca 0.25 Cr 0.75 O are half-metallic ferromagnetic with flip-gaps of 1.495, 0.888, and 0.218 eV, respectively. Therefore, the Ca 1-x Cr x O materials are suitable candidates for possible applications of spin-injection in future semiconductors spintronics.

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Section: Resultsmentioning

confidence: 99%

Recent Insights Into Electronic Performance, Magnetism and Exchange Splittings in the Cr-substituted CaO

Doumi¹,

Mokaddem²,

Tadjer³

et al. 2020

Front. Chem.

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“…The alkaline earth (II-VI) chalcogenides are the most significant materials having wide range usage in solar cells, photoconductors, laser diodes, IR detectors, light emitting diode and magneto optical devices etc [4]. The Ba chalcogenides (II-VI family) such as BaX (S, Se, and Te) are convenient host semiconductor for spin-based materials [5,6]. Under normal cases, these alloys exist with closed shell ionic coordination in NaCl-type (B1) configuration.…”

Section: Introductionmentioning

confidence: 99%

Investigation of Mn doped BaS for spintronic and thermoelectric applications

et al. 2022

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In this paper, the first principle investigations are performed to compute the electronic, optical, magnetic and thermoelectric (TE) features of Ba1-xMnxS (x= 6.25%, 12.5% and 25%) alloys by using density functional theory (DFT). The semiconductor behavior of pure BaS and half metallic ferromagnetic (HMF) nature of Ba1-xMnxS (x= 6.25%, 12.5% and 25%) is confirmed by investigating electronic band structure (EBS) with spin-resolved density of states (DOS). The MTot is mainly originated from Mn atom due to the presence of 3d-orbitals. In addition, the optical constants including refractive index, absorption and optical spectrum, reflectivity and dielectric function are analyzed in the span of 0-10 eV. It is found that the studied alloy operate within visible to ultraviolet (UV) energy range. Moreover, the TE properties such as figure of merit (ZT), power factor (PF), electrical and thermal conductivity are also calculated by using the BoltzTrap package. The high values of ZTof Ba1-xMnxS (x= 6.25%, 12.5% and 25%) qualify it for use in TE applications.The outcomes revealed the application of Ba1-xMnxS in spintronic and TE gadgets.

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“…A total magnetic moment of 3 µ B is obtained, being produced mainly by the V atoms. Similarly, large variety of DMS materials have been considered, including Ba 1−x Cr x Te [16], Ba 1−x V x S [17], Al 0.75 Mn 0.25 Y (Y = N, P, As) [18], and Ca 1−x Cr x S [19], among others. Revising the literature, we realized that in most cases only semiconductors are employed as host for doping, while insulators with large band gap have not been considered yet.…”

Section: Introductionmentioning

confidence: 99%

Structural, Electronic, and Magnetic Properties of Sr\(_{1-x}\)Mn\(_{x}\)F\(_{2}\) Alloys Studied by First-principles Calculations

et al. 2022

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In this work, the structural, electronic, and magnetic properties of the Sr\(_{1-x}\)Mn\(_{x}\)F\(_{2}\) (x = 0, 0.25, 0.5, 0.75, and 1) compounds are investigated using first-principles calculations. Crystallizing in fluorite structure, SrF\(_{2}\) is a magnetism-free indirect gap insulator with band gap of 11.61 eV as determined by the reliable mBJK functional. Mn substitution induces the magnetic insulator behavior as both spin configurations exhibit large band gaps with a strong spin-polarization. Specifically, spin-up energy gaps of 8.554, 7.605, 6.902, and 6.154 eV are obtained for Sr\(_{0.75}\)Mn\(_{0.25}\)F\(_{2}\), Sr\(_{0.5}\)Mn\(_{0.5}\)F\(_{2}\), Sr\(_{0.25}\)Mn\(_{0.75}\)F\(_{2}\), and MnF\(_{2}\), respectively. Whereas, the spin-down state shows larger values of 8.569, 8.864, 9.307, and 9.837 eV, respectively. Consequently, significant magnetization is induced and an integer total spin magnetic moment of 5 \(\mu_{B}\) is obtained, being produced mainly by the spin-up Mn-3d state. Finally, the formation enthalpy and cohesive energy are determined, which indicate good thermodynamic and structural stability of the studied materials. Results suggest that Mn substitution at the Sr-sites of SrF\(_{2}\) compound may be an efficient approach to create new magnetic materials to be used in the spintronic devices.

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Theoretical investigation of electronic performance, half-metallicity, and magnetic properties of Cr-substituted BaTe

Cited by 22 publications

References 54 publications

Recent Insights Into Electronic Performance, Magnetism and Exchange Splittings in the Cr-substituted CaO

Recent Insights Into Electronic Performance, Magnetism and Exchange Splittings in the Cr-substituted CaO

Investigation of Mn doped BaS for spintronic and thermoelectric applications

Structural, Electronic, and Magnetic Properties of Sr\(_{1-x}\)Mn\(_{x}\)F\(_{2}\) Alloys Studied by First-principles Calculations

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