Structural, elastic, electronic properties and stability trends of 1111-like silicide arsenides and germanide arsenides MCuXAs (M=Ti, Zr, Hf; X=Si, Ge) from first principles

Bannikov, V. V.; Shein, I. R.; Ivanovskiĭ, A. L.

doi:10.1016/j.jallcom.2012.04.024

Cited by 15 publications

(7 citation statements)

References 54 publications

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“…Related linear relationships were proposed recently [33]: H V = 0.1475G and H V = 0.0607Y. Our numerical estimations (Table 1) demonstrate that ThCuSiAs and ThCuGeAs will exhibit a rather lower hardness H V -7.3-8.5 GPa, which is by 9-22 % smaller than H V for Zr-and Hf-based MCuXAs phases [31] and is comparable with H V of such soft materials as YO 2 , GaAs, or Ge, see [34]. Another parameter, which can be estimated from the elastic constants C ij , is the melting point T m , which can be calculated within the empirical formula [35] as: T m = 354 ?…”

Section: Structural and Elastic Propertiessupporting

confidence: 76%

“…1 Structural map for the predicted ThCuSiAs and ThCuGeAs phases in comparison with synthesized MCuXAs (M = Zr, Hf and X = Si, Ge, group III), other known Th-based tetragonal ZrCuSiAs-type phases (group I) and isostructural LaFeAsO and LaZnAsO phases (group II) [16,31,37]. Inset valence densities for ThCuAsO and ThCuSiAs are depicted to illustrate 2D-and 3D-like types of interatomic bonding in I, II versus III groups of phases, see also the text Table 1 Calculated optimized lattice parameters (a and c, in Ǻ ), internal coordinates (z Th , z As ), elastic constants (C ij , in GPa), bulk moduli (B, in GPa), compressibility (b, in GPa Phase competing 122-like ternary phases was performed assuming the formal reactions: 2ThCuXAs $ ThCu 2 X 2 ?…”

Section: Stability Probingmentioning

confidence: 99%

“…It seems useful to compare the elastic properties of the proposed Th-containing 1111-like phases with the same for the synthesized silicide arsenides and germanide arsenides MCuXAs (M = Zr, Hf and X = Si, Ge), which were calculated [31] within the same VASP scheme, see Fig. 2.…”

Section: Structural and Elastic Propertiesmentioning

confidence: 99%

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Ab initio prediction of new 3D-like phases ThCuSiAs, ThCuGeAs and their structural, mechanical, and electronic properties

2012

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New 1111-like quaternary tetragonal Th-based phases: silicide arsenide ThCuSiAs and germanide arsenide ThCuGeAs are proposed in this article. The stabilities of these materials are verified, and the value of their structural, elastic (elastic constants, bulk, shear, and Young's moduli, compressibility, Pugh's indicator, Poisson's ratio, indexes of elastic anisotropy), electronic (densities of electronic states, electronic heat capacity, molar Pauli paramagnetic susceptibility, and the so-called metallicity indexes), and some other properties (Vickers hardness and melting temperatures) are predicted from the first principles calculations. The proposed phases are the first Thbased oxygen-free 1111-like materials, and their syntheses seem very attractive to expand the rather rare group of nonconventional quasi-three-dimensional 1111-like materials.

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Section: Structural and Elastic Propertiessupporting

confidence: 76%

Section: Stability Probingmentioning

confidence: 99%

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Ab initio prediction of new 3D-like phases ThCuSiAs, ThCuGeAs and their structural, mechanical, and electronic properties

2012

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“…Nevertheless, only few studies on these XCuYAs compounds have been carried out so far, and these previous studies were focussed mainly on the structural, elastic and electronic properties as well as chemical bonding and stability of these quaternary arsenides. [18][19][20][21] Also, the SHE and SNE in these compounds have not been studied yet.…”

Section: Introductionmentioning

confidence: 99%

Tunable spin Hall and spin Nernst effects in Dirac line-node semimetals XCuYAs (X=Zr, Hf; Y=Si, Ge)

Prasad,

Guo

2020

Preprint

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The quaternary arsenide compounds XCuYAs (X=Zr, Hf; Y= Si, Ge) belong to the vast family of the 1111-type quaternary compounds, which possess outstanding physical properties ranging from p-type transparent semiconductors to high-temperature Fe-based superconductors. In this paper, we study the electronic structure topology, spin Hall effect (SHE) and spin Nernst effect (SNE) in these compounds based on density functional theory calculations. First we find that the four considered compounds are Dirac semimetals with the nonsymmorphic symmetry-protected Dirac line nodes along the Brillouin zone boundary A-M and X-R and low density of states (DOS) near the Fermi level (EF ). Second, the intrinsic SHE and SNE in some of these considered compounds are found to be large. In particular, the calculated spin Hall conductivity (SHC) of HfCuGeAs is as large as -514 ( /e)(S/cm). The spin Nernst conductivity (SNC) of HfCuGeAs at room temperature is also large, being -0.73 ( /e)(A/m-K). Moreover, both the magnitude and sign of the SHC and SNC in these compounds can be manipulated by varying either the applied electric field direction or spin current direction. The SHE and SNE in these compounds can also be enhanced by tuning the Fermi level via chemical doping or electric gating. Finally, a detailed analysis of the band-decomposed and k-resolved spin Berry curvatures reveals that these large SHC and SNC as well as their notable tunabilities originate largely from the presence of a large number of spin-orbit coupling-gapped Dirac points near the Fermi level as well as the gapless Dirac line-nodes, which give rise to large spin Berry curvatures. Our findings thus suggest that the four XCuYAs compounds not only provide a valuable platform for exploring the interplay between SHE, SNE and band topology but also have promising applications in spintronics and spin caloritronics.

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“…There is no obvious rule about shear modulus with increasing indium content. What is more, it can be seen that > exists in the In-Zr system, indicating that shear modulus limits the mechanical stability of the In-Zr compounds [21]. Materials with high Young's modulus depict strong resistance to uniaxial tension [22] and indicate the elastic stiffness as well.…”

mentioning

confidence: 99%

The Effect of Indium Concentration on the Structure and Properties of Zirconium Based Intermetallics: First-Principles Calculations

Guo¹,

Wu²,

Liu³

et al. 2016

Advances in Condensed Matter Physics

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The phase stability, mechanical, electronic, and thermodynamic properties of In-Zr compounds have been explored using the first-principles calculation based on density functional theory (DFT). The calculated formation enthalpies show that these compounds are all thermodynamically stable. Information on electronic structure indicates that they possess metallic characteristics and there is a common hybridization between In-p and Zr-d states near the Fermi level. Elastic properties have been taken into consideration. The calculated results on the ratio of the bulk to shear modulus (B/G) validate that InZr3has the strongest deformation resistance. The increase of indium content results in the breakout of a linear decrease of the bulk modulus and Young’s modulus. The calculated theoretical hardness ofα-In3Zr is higher than the other In-Zr compounds.

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Structural, elastic, electronic properties and stability trends of 1111-like silicide arsenides and germanide arsenides MCuXAs (M=Ti, Zr, Hf; X=Si, Ge) from first principles

Cited by 15 publications

References 54 publications

Ab initio prediction of new 3D-like phases ThCuSiAs, ThCuGeAs and their structural, mechanical, and electronic properties

Ab initio prediction of new 3D-like phases ThCuSiAs, ThCuGeAs and their structural, mechanical, and electronic properties

Tunable spin Hall and spin Nernst effects in Dirac line-node semimetals XCuYAs (X=Zr, Hf; Y=Si, Ge)

The Effect of Indium Concentration on the Structure and Properties of Zirconium Based Intermetallics: First-Principles Calculations

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