Prediction of a two-dimensional high-<i>T</i><sub>C</sub> f-electron ferromagnetic semiconductor

Wang, Qingqing; Zhang, Xiwen; Zhang, Shaodong; Yuan, Shijun; Guo, Yilv; Dong, Shuai; Wang, Jinlan

doi:10.1039/d0mh00183j

Cited by 154 publications

(154 citation statements)

References 76 publications

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“…Especially for the first ones, the layered structures should turn out as particularly useful for making almost 2D-like crystals, which would provide additional potential as multifunctional compounds. [38] Nonlinear Optics…”

Section: Photochemical Water Splittingmentioning

confidence: 99%

Predicting Nitrogen‐Based Families of Compounds: Transition‐Metal Guanidinates TCN₃ (T=V, Nb, Ta) and Ortho‐Nitrido Carbonates T′₂CN₄ (T′=Ti, Zr, Hf)

2020

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Due to its unsurpassed capability to engage in various sp hybridizations or orbital mixings, carbon may contribute in expanding solid-state nitrogen chemistry by allowing for different complex anions, such as the known NCN 2À carbodiimide unit, the so far unknown CN 3 5À guanidinate anion, and the likewise unknown CN 4 8À ortho-nitrido carbonate (onc) entity. Because the latter two complex anions have never been observed before, we have chemically designed them using first-principles structural searches, and we here predict the first hydrogen-free guanidinates TCN 3 (T = V, Nb, Ta) and ortho-nitrido carbonates T' 2 CN 4 (T' = Ti, Zr, Hf) being mechanically stable at normal pressure; the latter should coexist as solid solutions with the stoichiometrically identical nitride carbodiimides and nitride guanidinates. We also suggest favorable exothermic reactions as useful signposts for eventual synthesis, and we trust that the decay of the novel compounds is unlikely due to presumably large kinetic activation barriers (C À N bond breaking) and quite substantial Madelung energies stabilizing the highly charged complex anions. While chemicalbonding analysis reveals the novel CN 4 8À to be more covalent compared to NCN 2À and CN 3 5À within related compounds, further electronic-structure data of onc phases hint at their physicochemical potential in terms of photoelectrochemical water splitting and nonlinear optics.

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Section: Photochemical Water Splittingmentioning

confidence: 99%

Predicting Nitrogen‐Based Families of Compounds: Transition‐Metal Guanidinates TCN₃ (T=V, Nb, Ta) and Ortho‐Nitrido Carbonates T′₂CN₄ (T′=Ti, Zr, Hf)

2020

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“…4(a)), much larger than those of bulk Fe (0.001meV per atom), and Ni (0.003meV per atom) [64], and larger than that of the Fe monolayer on Rh (111) (0.08meV per atom) [65], suggesting the thermal stability of the magnetization of the Mn3Br8 monolayer. The relationship between the MCE and the azimuthal angle can be described by the following equation [66]: We further calculated the C T for FM Mn3Br8 monolayer by performing the Monte Carlo (MC) simulations based on the Heisenberg model, which has been proven to be the effective method for predicting C T for 2D materials [11,15,48,59,[67][68][69][70][71][72]. Our estimated C T of CrI3 monolayer is 42K [72], agreeing well with the experimental measured value [2] and previous calculation results [15,59,67,68,70,72], which proves the accuracy of our adopted method.…”

Section: Cleavage Energy Ground State and Stability Of The Mnbr 2 Mmentioning

confidence: 99%

Conversation from anti-ferromagnetic MnBr2 to ferromagnetic Mn3Br8 monolayer with large MAE

Jin

Luo

et al. 2021

Preprint

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A pressing need in low energy spintronics is two-dimensional (2D) ferromagnets with Curie temperature above the liquid-Nitrogen temperature (77K), sizeable magnetic anisotropy. We studied Mn3Br8 monolayer which is obtained via inducing Mn vacancy at 1/4 population in MnBr2 monolayer. Such defective configuration is designed to change the coordination structure of the Mn-d5, to achieve ferromagnetism with sizeable magnetic anisotropy energy (MAE). Our calculations show that Mn3Br8 monolayer is a ferromagnetic (FM) half-metal and has Curie temperature of 130K, large MAE of -2.33 meV per formula unit, atomic magnetic moment of 13/3µB. Additionally, Mn3Br8 monolayer maintains to be FM under small biaxial strain, whose Curie temperature under 5% compressive strain is 160K. Additionally, both biaxial strain and carrier doping make the MAE increase, which mainly contributed by the magneto-crystalline anisotropy energy (MCE). Our designed defective structure of MnBr2 monolayer provides a simple but effective way to achieve ferromagnetism with large MAE in 2D materials.

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“…Additionally, the MAE of Mn 3 Br 8 monolayer is much larger than that of MnBr 2 monolayer, proving again the effectiveness of our design. We further calculated the T c for FM Mn 3 Br 8 monolayer by performing the Monte Carlo (MC) simulations based on the Heisenberg model, which has been proven to be the effective method for predicting T c for 2D materials [11,15,48,58,[71][72][73][74][75][76]. Our estimated T c of CrI 3 monolayer is 42 K (Additional file 1: Fig.…”

Section: Cleavage Energy Ground State and Stability Of The Mnbr 2 Monolayermentioning

confidence: 99%

Conversation from antiferromagnetic MnBr2 to ferromagnetic Mn3Br8 monolayer with large MAE

Jin

Luo

et al. 2021

Nanoscale Res Lett

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A pressing need in low energy spintronics is two-dimensional (2D) ferromagnets with Curie temperature above the liquid-nitrogen temperature (77 K), and sizeable magnetic anisotropy. We studied Mn3Br8 monolayer which is obtained via inducing Mn vacancy at 1/4 population in MnBr2 monolayer. Such defective configuration is designed to change the coordination structure of the Mn-d5 and achieve ferromagnetism with sizeable magnetic anisotropy energy (MAE). Our calculations show that Mn3Br8 monolayer is a ferromagnetic (FM) half-metal with Curie temperature of 130 K, large MAE of − 2.33 meV per formula unit, and atomic magnetic moment of 13/3μB for the Mn atom. Additionally, Mn3Br8 monolayer maintains to be FM under small biaxial strain, whose Curie temperature under 5% compressive strain is 160 K. Additionally, both biaxial strain and carrier doping make the MAE increases, which mainly contributed by the magneto-crystalline anisotropy energy (MCE). Our designed defective structure of MnBr2 monolayer provides a simple but effective way to achieve ferromagnetism with large MAE in 2D materials.

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Prediction of a two-dimensional high-T_C f-electron ferromagnetic semiconductor

Abstract: Two-dimensional (2D) ferromagnetic semiconductors (FMSs) exhibit novel spin-dependent electronic and optical properties, opening up exciting opportunities for nanoscale spintronic devices.

Cited by 154 publications

References 76 publications

Predicting Nitrogen‐Based Families of Compounds: Transition‐Metal Guanidinates TCN₃ (T=V, Nb, Ta) and Ortho‐Nitrido Carbonates T′₂CN₄ (T′=Ti, Zr, Hf)

Predicting Nitrogen‐Based Families of Compounds: Transition‐Metal Guanidinates TCN₃ (T=V, Nb, Ta) and Ortho‐Nitrido Carbonates T′₂CN₄ (T′=Ti, Zr, Hf)

Conversation from anti-ferromagnetic MnBr2 to ferromagnetic Mn3Br8 monolayer with large MAE

Conversation from antiferromagnetic MnBr2 to ferromagnetic Mn3Br8 monolayer with large MAE

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Prediction of a two-dimensional high-TC f-electron ferromagnetic semiconductor

Abstract: Two-dimensional (2D) ferromagnetic semiconductors (FMSs) exhibit novel spin-dependent electronic and optical properties, opening up exciting opportunities for nanoscale spintronic devices.

Cited by 154 publications

References 76 publications

Predicting Nitrogen‐Based Families of Compounds: Transition‐Metal Guanidinates TCN3 (T=V, Nb, Ta) and Ortho‐Nitrido Carbonates T′2CN4 (T′=Ti, Zr, Hf)

Predicting Nitrogen‐Based Families of Compounds: Transition‐Metal Guanidinates TCN3 (T=V, Nb, Ta) and Ortho‐Nitrido Carbonates T′2CN4 (T′=Ti, Zr, Hf)

Conversation from anti-ferromagnetic Mn­Br2 to ferromagnetic Mn­3Br8 monolayer with large MAE

Conversation from antiferromagnetic MnBr2 to ferromagnetic Mn3Br8 monolayer with large MAE

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Prediction of a two-dimensional high-T_C f-electron ferromagnetic semiconductor

Predicting Nitrogen‐Based Families of Compounds: Transition‐Metal Guanidinates TCN₃ (T=V, Nb, Ta) and Ortho‐Nitrido Carbonates T′₂CN₄ (T′=Ti, Zr, Hf)

Predicting Nitrogen‐Based Families of Compounds: Transition‐Metal Guanidinates TCN₃ (T=V, Nb, Ta) and Ortho‐Nitrido Carbonates T′₂CN₄ (T′=Ti, Zr, Hf)

Conversation from anti-ferromagnetic MnBr2 to ferromagnetic Mn3Br8 monolayer with large MAE