First-principles investigation of structural, elastic, electronic and magnetic properties of Be0.75Co0.25Y (YS, Se and Te) compounds

Tanveer, Waqas Hassan; Faridi, Muhammad Ayub; Noor, N.A.; Mahmood, Asif; Amin, B.

doi:10.1016/j.cap.2015.07.016

Cited by 20 publications

(4 citation statements)

References 45 publications

(37 reference statements)

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“…Furthermore, the stability of MgZrO 3 increases with increasing the pressure may be due to the removal of phonons from the structure as the band Ref. [23]. gap convert from indirect to direct which we discuss later.…”

Section: The Stability and Electronic Behaviormentioning

confidence: 97%

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Optoelectronic pressure dependent study of MgZrO3 oxide and ground state thermoelectric response using Ab-initio calculations

Noor¹,

Rashid²,

Mahmood³

et al. 2019

Opto-Electronics Review

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The electronic, optical and thermoelectric properties of zirconia-based MgZrO 3 oxide have been studied theoretically at a variant pressure up to 25 GPa. Calculations for the formation energy and tolerance factor reveal the thermodynamic and structural stability of MgZrO 3 . To tune the indirect band gap from to a direct band gap, the optimized structure of MgZrO 3 has been subjected to external pressure up to 25 GPa. The optical properties have been discussed in the form of dielectric constant and refraction that brief us about the dispersion, polarization, absorption, and transparency of the MgZrO 3 . In the end, the thermoelectric parameters have been analyzed at variant pressure against the chemical potential and temperature. The narrow band gap and high absorption in the ultraviolet region increase the demand of the studied oxide for energy harvesting device applications.

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Section: The Stability and Electronic Behaviormentioning

confidence: 97%

“…The real part of the complex dielectric constant 1 () describes the scattering of light energy into to constituent wave lengths at resonance frequency and alignment of planes in which the light is polarized while imaginary part of the dielectric constant 2 () tells how much light Ref. [23]. energy has been absorbed by the material.…”

Section: Optical Propertiesmentioning

confidence: 99%

Optoelectronic pressure dependent study of MgZrO3 oxide and ground state thermoelectric response using Ab-initio calculations

Noor¹,

Rashid²,

Mahmood³

et al. 2019

Opto-Electronics Review

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“…Much work has been done about the doping of the 3d transition metal in zinc-blende BeTe. For example, Li et al [11] and Tanveer et al [12] have systematically investigated the stability, electronic structure and magnetic properties of ZB Be 0.75 Mn 0.25 Te and Be 0.75 Co 0.25 Te. Noor et al [13] have predicted that ZB Be 1Àx Mn x Te (x ¼ 0.25, 0.5) show 100% spin polarization at the Fermi level.…”

Section: Introductionmentioning

confidence: 99%

First-principles investigation on the magnetism of low-concentration 3d (Cr, Mn, Fe Co, Ni)-doped BeTe semiconductors

Feng

Zhao

et al. 2015

Computational Condensed Matter

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a b s t r a c tThe structure stability, electronic structure and magnetic properties of zinc-blende Be 15 TMTe 16 (TM ¼ Cr, Mn, Fe, Co and Ni) diluted magnetic semiconductors have been investigated using first-principles calculations. The Be 15 CrTe 16 and Be 15 FeTe 16 compounds are found to be half-metallic, and Be 15 MnTe 16 and Be 15 CoTe 16 compounds are found to be semiconducting, while Be 15 NiTe 16 is confirmed to be metallic. And the results indicate that these five compounds should be stable and may be synthesized in practice. These results suggest a possibility that Be 15 CrTe 16 and Be 15 FeTe 16 can be applied in the spintronic field.

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“…Jian Li et al, investigated the magnetism and electronics features of Be 0.75 Mn 0.25 X (X=Te, Se, S). L. Feng et al, also investigated the magnetic characteristics and structural firmness of the zinc-blende Be 15 TMTe 16 (TM=Cr, Mn, Co, Fe and Ni) compounds [8,9]. The dielectric function of BeTe is calculated by the Stukel et al by using the selfconsistent orthogonalized-plane wave method.…”

Section: Introductionmentioning

confidence: 99%

First principle insight on Mn doped BeTe compound for optoelectronic and spintronic applications

Ambreen¹,

Aldaghfag²,

Yaseen³

et al. 2022

Phys. Scr.

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The structural, electronic, optical, magnetic and thermoelectric (TE) features of pristine and Mn doped BeTe compound were computed by mean of FP-LAW method. Magnetic stability at various doping concentrations in ferromagnetic (FM) ordering is investigated by minimizing the total ground state energies. A semiconductor behavior is predicated for BeTe and Be1-xMnxTe (X=6.25, 12.5, 18.75, 25%) because of the fact that spin-up and spin-dn show semiconductor character with direct band gap (Eg). The total and partial density of states of resultant compound have also been calculated. Furthermore, the dilute magnetic semiconductors (DMS) have been considered as the potential candidate to be used in spintronics devices. The magnetic moment of Be1-xMnxTe (X=6.25, 12.5, 18.75, 25%) has been studied by increasing the concentration of Mn atoms. The contribution of the Mn atoms is significant in the total magnetic moment of resultant alloys, while it is minor in Be and Te. Moreover, the optical features revealed the maximum absorption of light in visible to UV span of electromagnetic spectrum which makes it a potential candidate for optoelectronic applications. Outcome suggest that Mn doped BeTe is an interesting candidates for various technological applications

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First-principles investigation of structural, elastic, electronic and magnetic properties of Be0.75Co0.25Y (YS, Se and Te) compounds

Cited by 20 publications

References 45 publications

Optoelectronic pressure dependent study of MgZrO3 oxide and ground state thermoelectric response using Ab-initio calculations

Optoelectronic pressure dependent study of MgZrO3 oxide and ground state thermoelectric response using Ab-initio calculations

First-principles investigation on the magnetism of low-concentration 3d (Cr, Mn, Fe Co, Ni)-doped BeTe semiconductors

First principle insight on Mn doped BeTe compound for optoelectronic and spintronic applications

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