First principle study of spintronic properties for double perovskites Ba2XMoO6 with X=V, Cr and Mn

Amel, Souidi; Bentata, S.; Benstaali, W.; Bouadjemi, B.; Abbad, A.; Lantri, T.

doi:10.1016/j.mssp.2015.12.017

Cited by 49 publications

(14 citation statements)

References 43 publications

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“…Due to self‐interaction, the band gap of semiconductor or insulator is underestimated by GGA approximation. On inclusion of mBJ potential, electronic properties are expressed in a better way than other approximations, reducing inconsistency between the theoretical and experimental results . Thus, to correct self‐interaction and to treat d/f states more accurately, mBJ method is incorporated for the present analysis.…”

Section: Resultsmentioning

confidence: 99%

“…On inclusion of mBJ potential, electronic properties are expressed in a better way than other approximations, reducing inconsistency between the theoretical and experimental results. 48 Thus, to correct selfinteraction and to treat d/f states more accurately, mBJ method is incorporated for the present analysis. The DOS plot and band structure of Gd 3 AlX (X = B, N) is evaluated through mBJ method for a pressure range of 0-20 GPa.…”

Section: Electronic and Magnetic Propertiesmentioning

confidence: 99%

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Insight into various properties of rare‐earth–based inverse perovskites Gd ₃ AlX (X = B, N)

Nabi

Gupta

2019

Int J Energy Res

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Summary The state‐of‐the‐art density functional theory is used to investigate various properties of rare‐ earth based inverse perovskites Gd3AlX (X = B, N). The materials show robust structural stability at high pressures without undergoing any phase transition. The ferromagnetic character is retained at high pressures with high value magnetic moments 7.09 μB and 7.38 μB at 0 GPa for Gd3AlB and Gd3AlN, respectively. In view of Poisson's and Pugh's ratio, the ductility and brittleness of Gd3AlX (X = B, N) has been analyzed. The mechanical stability is maintained throughout the pressure range with high value of Debye temperature. Transport properties have been calculated at different pressures for both the alloys, which show excellent thermoelectric properties. Besides, this the variation on some significant thermodynamic properties is also studied. Our successful prediction of the stabilization of the metallic Gd3AlX (X = B, N) has proposed a route to synthesize novel rare‐earth–based inverse perovskites.

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Section: Resultsmentioning

confidence: 99%

Section: Electronic and Magnetic Propertiesmentioning

confidence: 99%

Insight into various properties of rare‐earth–based inverse perovskites Gd ₃ AlX (X = B, N)

Nabi

Gupta

2019

Int J Energy Res

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“…As GGA underestimates the band gap values, so an effective Coulomb interaction term U eff is used, where the parameter U eff = U – J (with J known as exchange interaction is also varied from 0 to 0.05 eV and Coulomb interaction (U) is varied from 0 to 3.75 eV), was obtained after the accurate optimization of the value used. The U values as used by others for similar type of DPs are checked for exact prediction of band structure at the Fermi level . The calculation of the impact of spin orbit coupling effect on such DPs, we have also taken into account the scheme of GGA + U + SOC.…”

Section: Computational Detailsmentioning

confidence: 99%

Structural, Magneto‐electronic, Mechanical, and Thermophysical Properties of Double Perovskite Ba₂ZnReO₆

Khandy

Yousuf

Gupta

2019

Physica Status Solidi (b)

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The authors have analyzed the structural, magneto-electronic, mechanical, and thermophysical properties of barium based Ba 2 ZnReO 6 double perovskite using ab-initio method. The structural characterization in all possible magnetic and non-magnetic phases with band profile display Fm-3m as stable phase. The optimized lattice parameter is 8.080 Åwith an indirect band gap of 2.49 eV in GGA þ U calculation method, showing good agreement with experimental results. In order to confirm its robustness against external forces, mechanical stability is also checked. The various elastic moduli describe it as ductile with near to isotropic nature. Temperature variation in the range of 0-15 K is used to confirm its half-metallic nature at the Fermi level, where Seebeck coefficient, electrical conductivity, and thermal conductivity are computed. The occurrence of perfect half-metallic nature possibly will make its potential stand for application in spintronic devices.

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“…Numerous structure types and extensively useful properties have been widely investigated by using different elements on A, B or B´ sites. Double perovskites materials are exploited in a variety of physical properties such as half metallic [1], optoelectronic [2,3] magnetocaloric [4,5], antiferromagnetic [6], ferromagnetic [7], making their widely used in spintronic and optoelectronic devices [8,9]. In addition, double perovskites have been attracted attentions for thermoelectric performance due to good durability and low synthesis cost [10][11][12][13].…”

Section: Introductionmentioning

confidence: 99%

Promising electronic structure of double perovskite Sr₂TiMoO₆: Spin-polarized DFT+U approach

Hui

Fan

2018

IOP Conf. Ser.: Mater. Sci. Eng.

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Abstract:The electronic structure of double perovskite Sr 2 TiMoO 6 have been systematically investigated using first principle. The spin-polarized electronic band structure and the density of states reveal that the spin-up channel has metal behavior while the spin-down channel expresses semiconductor behavior with direct band gap of 2.92 eV. For valence band, the O-2p states is the mainly contributor for both spin-up and spin-down channels above -5.3eV. Between -7.7eV to -5.3eV, valence band is formed by O-2p states with admixture of Mo-4d states. For conduction band, from range 4 eV to 7.4 eV is mostly formed by Sr-3d. On the other hand, O-2p, Mo-4d as well as Ti-3d states mainly consists of the conduction band near Fermi energy, so those states need to be more concerned. The spin splitting may lead to unusual thermoelectric transport properties. IntroductionDouble perovskites A 2 BBÓ 6 (where A respects alkali earth metal or rare-earth element, B and B' are transition elements with electronic configuration in d-orbital) has double unit cell of normal perovskite. Numerous structure types and extensively useful properties have been widely investigated by using different elements on A, B or B´ sites. Double perovskites materials are exploited in a variety of physical properties such as half metallic [1], optoelectronic [2,3] magnetocaloric [4,5], antiferromagnetic [6], ferromagnetic [7], making their widely used in spintronic and optoelectronic devices [8,9]. In addition, double perovskites have been attracted attentions for thermoelectric performance due to good durability and low synthesis cost [10][11][12][13]. Because of high electronic conductivity and low thermal conductivity, double perovskite Sr 2 TiMoO 6 exhibits as promising thermoelectric material [14,15]. The absence of the electronic structure of double perovskite Sr 2 TiMoO 6 makes it is necessary to predict theoretically. We systematically studied the electronic structure of double perovskite Sr 2 TiMoO 6 based on the framework of density functional theory (DFT). The computational methods and details are presented as follows.

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First principle study of spintronic properties for double perovskites Ba2XMoO6 with X=V, Cr and Mn

Cited by 49 publications

References 43 publications

Insight into various properties of rare‐earth–based inverse perovskites Gd ₃ AlX (X = B, N)

Insight into various properties of rare‐earth–based inverse perovskites Gd ₃ AlX (X = B, N)

Structural, Magneto‐electronic, Mechanical, and Thermophysical Properties of Double Perovskite Ba₂ZnReO₆

Promising electronic structure of double perovskite Sr₂TiMoO₆: Spin-polarized DFT+U approach

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First principle study of spintronic properties for double perovskites Ba2XMoO6 with X=V, Cr and Mn

Cited by 49 publications

References 43 publications

Insight into various properties of rare‐earth–based inverse perovskites Gd 3 AlX (X = B, N)

Insight into various properties of rare‐earth–based inverse perovskites Gd 3 AlX (X = B, N)

Structural, Magneto‐electronic, Mechanical, and Thermophysical Properties of Double Perovskite Ba2ZnReO6

Promising electronic structure of double perovskite Sr2TiMoO6: Spin-polarized DFT+U approach

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Resources

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Insight into various properties of rare‐earth–based inverse perovskites Gd ₃ AlX (X = B, N)

Insight into various properties of rare‐earth–based inverse perovskites Gd ₃ AlX (X = B, N)

Structural, Magneto‐electronic, Mechanical, and Thermophysical Properties of Double Perovskite Ba₂ZnReO₆

Promising electronic structure of double perovskite Sr₂TiMoO₆: Spin-polarized DFT+U approach