Influence of Cr-substitution on the structural, magnetic, electron transport, and mechanical properties of Fe3−Cr Ge Heusler alloys

Mahat, Rabin; Kc, Shambhu; Wines, Daniel; Regmi, Sudhir; Karki, Upama; Li, Zhong; Ersan, Fatih; Law, Jia Yan; Ataca, Can; Franco, V.; Gupta, Arunava; LeClair, P.

doi:10.1016/j.jmmm.2020.167398

Cited by 22 publications

(10 citation statements)

References 55 publications

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“…The mechanical properties of pure Cu 2 O and Cu 2 O 1-x M x are shown in table 2. The bulk modulus (B H ), shear modulus (G H ), Young's modulus (E H ), Poisson's ratio (v) are obtained by calculating the elastic constants C ij [23][24][25]. For the cubic crystal, the criteria for judging the mechanical stability are:…”

Section: Structural Propertiesmentioning

confidence: 99%

First-principles study of the crystal structure, electronic and optical properties of Cu₂O_1-xM_x (M = S, Se, Te)

Qirong¹,

Luo²,

Zhang³

et al. 2022

Mater. Res. Express

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Cu2O has the advantages of low price, stable chemical properties, and high visible light absorption rate. It is a very promising hole transport material material in solar cells. However, the pure phase Cu2O has a low hole transport rate, which can be improved it by means of doping or something else. In this paper, based on the first-principles, the performance of different amounts of S, Se, and Te doped Cu2O are calculated, it is found that the Te-doped Cu2O performance is pronounced, with the energy gap reduction (1.871eV), there appear free electron generating, the Highest Occupied Molecular Orbital energy level is matched (-5.463eV), and the absorption coefficient in the ultraviolet and visible range improved, nearly 103.07% at 3.26 eV, the reflectance increased to, for the point 11.7 eV, 76%, and the loss function value is very small in the visible light region (less than 0.1).

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Section: Structural Propertiesmentioning

confidence: 99%

First-principles study of the crystal structure, electronic and optical properties of Cu₂O_1-xM_x (M = S, Se, Te)

Qirong¹,

Luo²,

Zhang³

et al. 2022

Mater. Res. Express

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“…The similar trend have also been observed in ferromagnetic Fe3-xCrxGe and Fe3-xVxGe alloys. 48,49 By extrapolating to even thicker films, FenGeTe2 with n = 9 and an effective thickness of 14 Å yields a TC = 1006 K, which is comparable to TC = 1043 K for pure Fe solid of bcc phase 15 (see Supplementary Fig. 12).…”

Section: Magnetic Behavior Of Fengete2 Ultrathin Filmsmentioning

confidence: 78%

Layer-dependent magnetic phase diagram in FenGeTe2 (3≤n≤7) ultrathin films: coexistence of localized and itinerant electronic states of Fe with variable valence

Liu

Xing

Guo

et al. 2021

Preprint

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Two-dimensional (2D) ferromagnets with high Curie temperature (TC) are highly desirable due to their potential applications in spintronic devices. However, they are rarely obtained in experiments mainly due to the challenge of synthesizing high-quality 2D crystals, and their TC values are below the room temperature. By first-principles calculations, herein we design a family of stable 2D FenGeTe2 (4≤n≤7) ultrathin films that are similar to the reported Fe3GeTe2, which exhibit coexistence of itinerant and localized magnetism. Among them, 2D Fe3GeTe2 and Fe4GeTe2 are ferromagnetic metals with TC of 138 K and 68 K, respectively; 2D Fe5GeTe2, Fe6GeTe2 and Fe7GeTe2 ultrathin films are Néel’s P-types, R-type, R-type ferrimagnetic metals with TC of 320 K, 450 K and 570 K, respectively. The thickness induced magnetic phase transition is mainly originated from the competition between itinerant and localized states, which is also correlate well with the content of Fe3+ and Fe2+ ions. A valence/orbital dependent magnetic exchange model is proposed to clarify such interesting thickness and composition effect. Our results not only endow 2D Fe-Ge-Te ultrathin films as promising candidates for spintronics at room temperature, but also propose a universal mechanism to understand the magnetic coupling in complex magnetic systems.

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“…Minimum value of Vicker's hardness explores that these three half Heusler alloys have ductile nature. RuCrGe has the less value of H v = 2.70 than RuCrSi and RuCrSn which shows that it is more ductile[31]. Less value of Vicker's hardness also expresses that hardness of materials is small.…”

mentioning

confidence: 95%

Ab-initio study for the elastic stability, mechanical, electronic and optical properties of RuCrX (X = Si, Ge, Sn) half Heusler alloys

Bakar¹,

Afaq²,

Shoaib³

et al. 2022

Phys. Scr.

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This paper contains the comparative study of elastic, mechanical, electronic and optical response of RuCrX (X = Si, Ge, Sn). Three independent second order elastic constants are computed and elasto-mechanical stability is checked. Mechanical parameters depicts the flexible and ductile nature. These materials are hard and stiffer, difficult to compress and have an excellent bond stretching minimization phenomenon. The higher melting temperatures make them candidate for the high temperature environment like aerospace and construction industries. The band gap and density of states study reveal the non-magnetic metallic nature of all these alloys. In addition, the Fermi surfaces are also calculated. The imaginary part of dielectric response function confirms the utility in opto-electronic devices and sensors.

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Influence of Cr-substitution on the structural, magnetic, electron transport, and mechanical properties of Fe3−Cr Ge Heusler alloys

Cited by 22 publications

References 55 publications

First-principles study of the crystal structure, electronic and optical properties of Cu₂O_1-xM_x (M = S, Se, Te)

First-principles study of the crystal structure, electronic and optical properties of Cu₂O_1-xM_x (M = S, Se, Te)

Layer-dependent magnetic phase diagram in FenGeTe2 (3≤n≤7) ultrathin films: coexistence of localized and itinerant electronic states of Fe with variable valence

Ab-initio study for the elastic stability, mechanical, electronic and optical properties of RuCrX (X = Si, Ge, Sn) half Heusler alloys

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Influence of Cr-substitution on the structural, magnetic, electron transport, and mechanical properties of Fe3−Cr Ge Heusler alloys

Cited by 22 publications

References 55 publications

First-principles study of the crystal structure, electronic and optical properties of Cu2O1-xMx (M = S, Se, Te)

First-principles study of the crystal structure, electronic and optical properties of Cu2O1-xMx (M = S, Se, Te)

Layer-dependent magnetic phase diagram in FenGeTe2 (3≤n≤7) ultrathin films: coexistence of localized and itinerant electronic states of Fe with variable valence

Ab-initio study for the elastic stability, mechanical, electronic and optical properties of RuCrX (X = Si, Ge, Sn) half Heusler alloys

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First-principles study of the crystal structure, electronic and optical properties of Cu₂O_1-xM_x (M = S, Se, Te)

First-principles study of the crystal structure, electronic and optical properties of Cu₂O_1-xM_x (M = S, Se, Te)