Theoretical design of multifunctional half-Heusler materials based on first-principles calculations

Zhang, Xiuwen

doi:10.1088/1674-1056/27/12/127101

Cited by 8 publications

(7 citation statements)

References 92 publications

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“…Moreover, typical structure prototypes have been identified, 54,55 which offer a good starting point to perform chemical substitutions. 517 The crystal structures can also be generated based on evolutionary algorithms using USPEX 518 and CALYPSO. 60 2. evaluation of stabilities.…”

Section: Case Studiesmentioning

confidence: 99%

High-throughput design of magnetic materials

Zhang

2021

Electron. Struct.

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Materials design based on density functional theory (DFT) calculations is an emergent field of great potential to accelerate the development and employment of novel materials. Magnetic materials play an essential role in green energy applications as they provide efficient ways of harvesting, converting, and utilizing energy. In this review, after a brief introduction to the major functionalities of magnetic materials, we demonstrated how the fundamental properties can be tackled via high-throughput DFT calculations, with a particular focus on the current challenges and feasible solutions. Successful case studies are summarized on several classes of magnetic materials, followed by bird-view perspectives.

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Section: Case Studiesmentioning

confidence: 99%

High-throughput design of magnetic materials

Zhang

2021

Electron. Struct.

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“…In particular interest, Heusler alloys have attracted more both theoretical and experimental researchers to investigate over the last decades because of their many specific properties includingmagnetic shape memory [17,18], spin gapless semiconductor [19][20][21], thermoelectric [22][23][24], superconductivity [25], and half-metalicity behavior [26,27].…”

Section: Introductionmentioning

confidence: 99%

Half-metallic and thermodynamic properties of new d 0 CsCaZ (Z= Ge, Sn and Pb) half Heusler alloys: A spin-based devices vision for the future

et al. 2022

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Density functional theory (DFT) was applied to investigate the structural, electronic, elastic, magnetic, thermodynamic and half-metallic properties of the newly d0 Heusler alloys (HAs) CsCaZ (Z= Ge, Sn and Pb). Spin-polarised calculations show that the compounds studied are half-metallic with a magnetic moment of 1.00 μB at the equilibrium lattice parameter, which obeys the well-known Slater–Pauling rule Mtot = 8 – Zt. The half-metallic behavior of the compounds CsCaGe, CsCaSn and CsCaPb is predicted with respect to the equilibrium lattice constants for CsCaGe, CsCaSn and CsCaPb with a narrow band gap in the majority spin channel. Furthermore, the elastic constants (Cij) showed that these materials are ductile and anisotropic. In addition, the negative values of the calculated formation energy and cohesion energy indicate that CsCaZ (Z= Ge, Sn and Pb) are likely to be experimentally synthesized. Non-equilibrium Gibbs function is employed to calculate the thermodynamic properties through the quasi-harmonic Debye model in which the bulk modulus, heat capacity, Debye temperature, thermal expansion coefficient, and entropy are investigated at 0-20 Gpa pressure and 0-1200 K temperature ranges. The significant half-metallic behavior makes the CsCaZ (Z= Ge, Sn and Pb) compounds strong candidates for spintronic applications.

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“…These alloys are promising in exciting applications such as spintronics, magnetic data storage, the magnetic shape memory effect, the magnetocaloric effect and thermomagnetic energy harvesting [4,[7][8][9][10]. Today, multifunctional materials which combine several magnetic properties and features are also discussed [11,12]. Designing such materials has become feasible with the arrival of high entropy alloys [13,14].…”

Section: Introductionmentioning

confidence: 99%

Tuning the magnetic phase diagram of Ni-Mn-Ga by Cr and Co substitution

Schröter¹,

Herper²,

Grünebohm³

2021

J. Phys. D: Appl. Phys.

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Ni-Mn-based Heusler alloys have a high technical potential related to a large change of magnetization at the structural phase transition. These alloys show a subtle dependence of magnetic properties and structural phase stability on composition and substitution by 3d elements and although they have been extensively investigated, there are still ambiguities in the published results and their interpretation. To shed light on the large spread of reported properties, we perform a comprehensive study by means of density functional theory calculations. We focus on Cr and Co co-substitution whose benefit has been predicted previously for the expensive Ni-Mn-In-based alloy and study the more abundant iso-electronic counterpart Ni-Mn-Ga. We observe that substituting Ni partially by Co and/or Cr enhances the magnetization of the Heusler alloy and at the same time reduces the structural transition temperature. Thereby, Cr turns out to be more efficient to stabilize the ferromagnetic alignment of the Mn spins by strong antiferromagnetic interactions between Mn and Cr atoms. In a second step, we study Cr on the other sublattices and observe that an increase in the structural transition temperature is possible, but depends critically on the short-range order of Mn and Cr atoms. Based on our results, we are able to estimate composition dependent magnetic phase diagrams. In particular, we demonstrate that neither the atomic configuration with the lowest energy nor the results based on the coherent potential approximation are representative for materials with a homogeneous distribution of atoms and we also predict a simple method for fast screening of different concentrations which can be viewed as a blueprint for the study of high entropy alloys. Our results help to explain the large variation of experimentally found materials properties.

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Theoretical design of multifunctional half-Heusler materials based on first-principles calculations

Cited by 8 publications

References 92 publications

High-throughput design of magnetic materials

High-throughput design of magnetic materials

Half-metallic and thermodynamic properties of new d 0 CsCaZ (Z= Ge, Sn and Pb) half Heusler alloys: A spin-based devices vision for the future

Tuning the magnetic phase diagram of Ni-Mn-Ga by Cr and Co substitution

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