Investigation of the electronic and magnetic properties of Mn doped ZnO using the FP-LAPW method

Rezkallah, T; Djabri, I.; Koç, Mümin Mehmet; Erkovan, Mustafa; Chumakov, Yu. M.; Chemam, F.

doi:10.1016/j.cjph.2017.02.021

Cited by 25 publications

(8 citation statements)

References 22 publications

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“…The ground state properties are calculated by evaluating the only two unknown terms (exchange and correlation) in the Kohn-Sham equation properly. For the said purpose, different approximation methods like generalized gradient approximation (GGA), onsite coulomb interaction (GGA+U) and modified Becke -Johson (mBJ) were utilized [32][33]. The unit cell volume is divided into muffin tin spheres where wave function shows atomic like character and interstitial space which exhibit Bloch plane wave character.…”

Section: Methodsmentioning

confidence: 99%

New Lead Free Halide Double Perovskite Materials: Potential Substitutes Towards Green Technology and Stable Optoelectronic Application

Nabi

Gupta

2021

Preprint

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Explorations of new stable lead free perovskites have currently achieved substantial interest in the field of photovoltaics and optoelectronics as it tries to overcome the instability issue and avoid toxicity related with the lead based perovskites. We herein not only comprehensively tried to explain the experimentally synthesized two inorganic halide double perovskite materials but exploring their broader structural stability and also provide us a guideline to better understand their possible potential applications. For this purpose we performed density functional theory to investigate the structural, electronic, optical, elastic and thermoelectric properties of these materials. The stability of these cubic materials is validated by optimizing the structure, from the tolerance factor, mechanical stability test. These materials are found to be small band gap semiconductors with outshining optoelectronic performance. Due to high optical absorption, high conductivity and low reflectivity they have great potential to be used as a light absorbing material for photovoltaic application. Because, of small band gap we also tried to explore the variation of various transport properties with chemical potential. The semiconducting nature of materials results in ZT close to unity predicting its excellent application in thermoelectric technology.

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Section: Methodsmentioning

confidence: 99%

New Lead Free Halide Double Perovskite Materials: Potential Substitutes Towards Green Technology and Stable Optoelectronic Application

Nabi

Gupta

2021

Preprint

View full text Add to dashboard Cite

show abstract

“…The ground state properties are calculated by solving Kohn–Sham equation properly. For the said purpose, different approximation methods like generalized gradient approximation (GGA), onsite coulomb interaction (GGA + U), modified Becke-Johson (mBJ) are utilized to approximate the only unknown term exchange–correlation potential in the state-of-art formulism 31 , 32 . Besides these methods we have also considered spin orbit coupling effect for the present set of materials.…”

Section: Introductionmentioning

confidence: 99%

Potential lead-free small band gap halide double perovskites Cs2CuMCl6 (M = Sb, Bi) for green technology

Nabi

Gupta

2021

Sci Rep

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Explorations of stable lead-free perovskites have currently achieved substantial interest to overcome the instability and avoid toxicity related issue faced with the lead-based perovskites. In this study, we have comprehensively studied the stability, nature and origin of electronic, transport and optical properties of inorganic halide double perovskites, which could provide a better understanding of their possible potential applications. The density functional theory is used to investigate the different physical properties of these materials. The stability of these cubic materials is validated by optimizing the structure, tolerance factor, mechanical stability test. The materials are small band gap semiconductors with outshining optoelectronic performance. Due to high optical absorption, high conductivity and low reflectivity they have great potential to be used for optoelectronic application purpose. Because of small band gap we have also investigated the variation of various transport parameters with chemical potential. The semiconducting nature of materials results in ZT close to unity predicting its excellent application in thermoelectric technology.

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“…As the AcXO 3 (X = Cr, Fe) compounds are ferromagnetic in nature so, we have applied the spin-polarized calculations through the WIEN2K code [44]. Generalized gradient approximation (GGA) along with the modified Becke Johnson (mBJ) potential are used to evaluate the unknown exchange-correlation (XC) potential [45,46]. The modified Becke Johnson (mBJ) potential is the most precise method that gives values very close to experimental data [47].…”

Section: Computational Methodoloymentioning

confidence: 99%

Physical properties of elastically and thermodynamically stable magnetic AcXO₃ (X = Cr, Fe) perovskite oxides: a DFT investigation

et al. 2023

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Spin-polarized calculations of mechanical, electronic structure, phonon, optical and magnetic properties of AcXO3 (X= Cr, Fe) perovskite oxides (POs) has been computed using the full-potential linearized augmented plane wave method. The modified Becke Johnson (mBJ) approximation has been utilized for exchange-correlation potential and implemented in the WIEN2k code. The negative values of formation energy and the positive frequencies of the phonon modes show the stability of studied perovskite oxides. The mechanical stability is confirmed through the elastic parameters such as shear modulus (G), Bulk modulus (B), Poisson ratio (ν) and Cauchy pressure. The semiconductor nature with an indirect bandgap is observed for both compounds in both spin channels. The computed electron density contour plot describes the bonding nature of both compounds. The magnetic moments are calculated, which show the major involvement of Fe and Cr atoms in the overall magnetism of studied compounds. The optical response is also evaluated, showing the maximum absorption in the ultraviolet region. The overall analysis of the calculated properties shows that the studied oxide perovskites are suitable for spintronic and optoelectronic applications.

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Investigation of the electronic and magnetic properties of Mn doped ZnO using the FP-LAPW method

Cited by 25 publications

References 22 publications

New Lead Free Halide Double Perovskite Materials: Potential Substitutes Towards Green Technology and Stable Optoelectronic Application

New Lead Free Halide Double Perovskite Materials: Potential Substitutes Towards Green Technology and Stable Optoelectronic Application

Potential lead-free small band gap halide double perovskites Cs2CuMCl6 (M = Sb, Bi) for green technology

Physical properties of elastically and thermodynamically stable magnetic AcXO₃ (X = Cr, Fe) perovskite oxides: a DFT investigation

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Investigation of the electronic and magnetic properties of Mn doped ZnO using the FP-LAPW method

Cited by 25 publications

References 22 publications

New Lead Free Halide Double Perovskite Materials: Potential Substitutes Towards Green Technology and Stable Optoelectronic Application

New Lead Free Halide Double Perovskite Materials: Potential Substitutes Towards Green Technology and Stable Optoelectronic Application

Potential lead-free small band gap halide double perovskites Cs2CuMCl6 (M = Sb, Bi) for green technology

Physical properties of elastically and thermodynamically stable magnetic AcXO3 (X = Cr, Fe) perovskite oxides: a DFT investigation

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Physical properties of elastically and thermodynamically stable magnetic AcXO₃ (X = Cr, Fe) perovskite oxides: a DFT investigation