The effect of 4d states based full Heusler alloy on the electronic and magnetic properties of new half metallic ferromagnetism: DFT+U study

Bentata, R.; Bentata, S.; Bouadjemi, B.; Lantri, T.; Chenine, D.

doi:10.1016/j.cjph.2019.02.014

Cited by 10 publications

(3 citation statements)

References 17 publications

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“…Discovery of Heusler alloys [1], has much interests that are paid due to very interesting properties and suitability for all kinds of potential applications [2] i.e. they have a conductive nature for the first one spin channel and semiconducting for the second spin channel leading to a possible use in the fields of spintronics [3,4], optoelectronics [5] and by existence of various intrinsic phenomena of magnetism to be utilized in magnetoelectronic devices like magnetic sensors and tunneling magneto-resistance (TMR), other hand, Heusler alloys have aroused a great interest as attractive candidate for future efficient thermoelectric (TE) materials [6][7][8] which will have an essential role in the realization of environment friendly technologies due to conversion of heat lost in electrical energy and reduced greenhouse gas emissions.…”

Section: Introductionmentioning

confidence: 99%

A new semiconducting full Heusler Li₂BeX (X = Si, Ge and Sn): first-principles phonon and Boltzmann calculations

Bouadi¹,

Lantri²,

Mesbah³

et al. 2022

Phys. Scr.

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The Full Potential-Linearized Augmented Plane Wave (FP-LAPW) is employed into density functional theory (DFT) within WIEN2k package to explore and investigate the thermoelectric, mechanical, electronic and structural properties of full-Heusler alloys Li2BeX (X = Si, Ge and Sn) were explored. The exchange and correlation potential are treated by different approximations: the generalized gradient approximation with Perdew–Burke–Ernzerhof scheme (GGA-PBE) and Tran–Blaha modified Becke–Johnson (mBJ-GGA). The results achieved for the electronic properties show that these compounds are semiconductor in nature with an indirect band gap, of values: 0.60 eV, 0.55 eV and 0.24 eV for Li2BeSi, Li2BeGe and Li2BeSn, respectively. In addition, these materials are mechanically stable owing to the fact that the conditions required for this mechanical stability satisfy Born’s criteria, and are of a brittle nature due to the calculated values of the ratios (B/G), on the other hand, these compounds are dynamically stable due to the non-presence of negative frequencies following the detailed study of phonons. These compounds are characterized by a high figure of merit (ZT) (close to unity) and high Seebeck coefficient (S), making them promising candidates for thermoelectric applications.

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Section: Introductionmentioning

confidence: 99%

A new semiconducting full Heusler Li₂BeX (X = Si, Ge and Sn): first-principles phonon and Boltzmann calculations

Bouadi¹,

Lantri²,

Mesbah³

et al. 2022

Phys. Scr.

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“…Although the absolute value of the exchange interactions changes due to a change of U , the main trend remains unchanged. We also compared with the literature regarding the U value of the Ru, and we found that it is commonly assumed to lie between 2 and 3.5 eV [16,17,38,[66][67][68][69][70][71][72]. The combination of DOS and calculated magnetic moment suggested that Ru in this material is in the +6 nominal valance state with 4d 2 electronic configuration, with two states filled in the majority-spin channel and all remaining states in both spin channels being empty.…”

Section: F Band Structure and Density Of Statesmentioning

confidence: 87%

Synthesis, crystal and magnetic structure of the spin-chain compound Ag2RuO4

Prasad

Sadhukhan

Hansen

et al. 2020

Phys. Rev. Materials

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We report synthesis and crystal structure refinement of Ag 2 RuO 4 , followed by combined analysis of its physical properties through bulk experimental tools (magnetic susceptibility, electron transport, and heat capacity measurements), a microscopic experimental tool (temperature dependent neutron diffraction), and ab initio first-principles calculations. We observe a rather unique (RuO 3/1 O 2/2 ) n polyoxoanion, where Ru is in a distorted trigonal bipyramidal coordination by oxygen. The RuO 5 polyhedra are linked via the apical oxygen atoms to form chains extending along the crystallographic a axis. Crystal structure, magnetization, and ab initio calculations indicate that Ru is in the +6 oxidation state with a nominal valence electron configuration of 4d 2 . Bulk magnetization, specific-heat, and neutron-diffraction measurements provide clear indication of an antiferromagnetic transition around 75 K with moderate spin canting in the order of 30 • with respect to the c axis. The neutron-diffraction results as well as the density functional theory based first-principles calculations of exchange interactions revealed that the strong intrachain interaction is predominantly of ferromagnetic (FM) type, and that this spin order along the chains couples with the neighboring chains through comparatively weak FM and antiferromagnetic interactions. Notably, the Landé g factor is found to be 1.8 (with an infinite chain model and even a simple Curie-Weiss approach), away from the ideal value of 2, due to the low dimensionality of the Ru/O substructure.

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“…The Hubbard correlation is considered using the rotationally invariant GGA + U method with U eff = 2.0 eV applied on Ru 4d and Os 5d orbitals, 58 which is in line with previous studies on 4d/5d transition metal magnetic systems. 59–61 The Monkhorst–Pack scheme was chosen to sample the Brillouin zone with a k -mesh of 11 × 11 × 1 for the primitive cell and 4 × 4 × 1 for the 2 × 2 × 1 supercell. 62 The thickness of the vacuum layer was set to at least 15 Å to avoid periodic image interactions.…”

Section: Methodsmentioning

confidence: 99%

Two-dimensional ferromagnetic semiconductors of monolayer BiXO₃ (X = Ru, Os) with direct band gaps, high Curie temperatures, and large magnetic anisotropy

Tian

et al. 2023

Nanoscale

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The effect of 4d states based full Heusler alloy on the electronic and magnetic properties of new half metallic ferromagnetism: DFT+U study

Cited by 10 publications

References 17 publications

A new semiconducting full Heusler Li₂BeX (X = Si, Ge and Sn): first-principles phonon and Boltzmann calculations

A new semiconducting full Heusler Li₂BeX (X = Si, Ge and Sn): first-principles phonon and Boltzmann calculations

Synthesis, crystal and magnetic structure of the spin-chain compound Ag2RuO4

Two-dimensional ferromagnetic semiconductors of monolayer BiXO₃ (X = Ru, Os) with direct band gaps, high Curie temperatures, and large magnetic anisotropy

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The effect of 4d states based full Heusler alloy on the electronic and magnetic properties of new half metallic ferromagnetism: DFT+U study

Cited by 10 publications

References 17 publications

A new semiconducting full Heusler Li2BeX (X = Si, Ge and Sn): first-principles phonon and Boltzmann calculations

A new semiconducting full Heusler Li2BeX (X = Si, Ge and Sn): first-principles phonon and Boltzmann calculations

Synthesis, crystal and magnetic structure of the spin-chain compound Ag2RuO4

Two-dimensional ferromagnetic semiconductors of monolayer BiXO3 (X = Ru, Os) with direct band gaps, high Curie temperatures, and large magnetic anisotropy

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Product

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A new semiconducting full Heusler Li₂BeX (X = Si, Ge and Sn): first-principles phonon and Boltzmann calculations

A new semiconducting full Heusler Li₂BeX (X = Si, Ge and Sn): first-principles phonon and Boltzmann calculations

Two-dimensional ferromagnetic semiconductors of monolayer BiXO₃ (X = Ru, Os) with direct band gaps, high Curie temperatures, and large magnetic anisotropy