Theoretical investigations of Ge1−xSn x alloys (x = 0, 0.333, 0.667, 1) in P42/ncm phase

Zhang, Wei; Chai, Changchun; Fan, Qingyang; Weng, Kaiqiang; Yang, Yintang

doi:10.1007/s10853-018-2249-9

Cited by 28 publications

(13 citation statements)

References 57 publications

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“…First-principles calculations based on density functional theory (DFT) are among the most reliable and popular microscopic theories in material science. This method has a high ability to predict the material structures and properties [ 11 , 12 , 13 , 14 , 15 , 16 , 17 , 18 , 19 , 20 ]. Yang et al [ 21 ] predicted a novel high-pressure superhard BN phase at high pressure through a developed particle swarm optimization (PSO) algorithm.…”

Section: Introductionmentioning

confidence: 99%

First-Principles Study on III-Nitride Polymorphs: AlN/GaN/InN in the Pmn21 Phase

et al. 2020

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The structural, mechanical, and electronic properties, as well as stability, elastic anisotropy and effective mass of AlN/GaN/InN in the Pmn21 phase were determined using density functional theory (DFT). The phonon dispersion spectra and elastic constants certify the dynamic and mechanical stability at ambient pressure, and the relative enthalpies were lower than those of most proposed III-nitride polymorphs. The mechanical properties reveal that Pmn21-AlN and Pmn21-GaN possess a high Vickers hardness of 16.3 GPa and 12.8 GPa. Pmn21-AlN, Pmn21-GaN and Pmn21-InN are all direct semiconductor materials within the HSE06 hybrid functional, and their calculated energy band gaps are 5.17 eV, 2.77 eV and 0.47 eV, respectively. The calculated direct energy band gaps and mechanical properties of AlN/GaN/InN in the Pmn21 phase reveal that these three polymorphs may possess great potential for industrial applications in the future.

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Section: Introductionmentioning

confidence: 99%

First-Principles Study on III-Nitride Polymorphs: AlN/GaN/InN in the Pmn21 Phase

et al. 2020

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“…From Table , the bulk modulus B H and shear modulus G H of t ‐Si 64 are both slightly smaller than that of Si 96 , while the bulk modulus B H of t ‐Si 64 is half that of diamond silicon, and the shear modulus G H of t ‐Si 64 is one‐third that of diamond silicon. Young's modulus E and Poisson's ratio v are calculated as E =9 B H G H /(3 B H + G H ) and v =(3 B H ‐2 G H )/[2(3 B H + G H )], respectively. While the Young's modulus is similar to the bulk modulus and shear modulus, the Young's modulus of t ‐Si 64 is slightly smaller than that of Si 96 , and it is about one‐third that of diamond silicon.…”

Section: Resultsmentioning

confidence: 99%

t‐Si₆₄: A Novel Silicon Allotrope

et al. 2018

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Utilizing first principle calculations, a novel Si64 silicon allotrope in the I41/amd space group with tetragonal symmetry (denoted as t‐Si64 below) is proposed in this work. In addition, also its structural, anisotropic mechanical, and electronic properties along with its minimum thermal conductivity κmin were predicted. The mechanical and thermodynamic stability of t‐Si64 were evaluated by means of elastic constants and phonon spectra. The electronic band structure indicates that t‐Si64 is an indirect band gap semiconductor with a band gap: 0.67 eV (primitive cell) compared to a direct band gap of 0.70 eV with respect to a conventional cell. The minimum thermal conductivity of t‐Si64 (0.74 W cm−1 K−1) is much smaller than that of diamond silicon (1.13 W cm−1 K−1). Therefore, Si−Ge alloys in the I41/amd space group are potential thermoelectric materials.

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“…The optimized lattice constants a = b = 6.402 Å and c = 11.411 Å agree well with the previous work. [60] The phonon dispersion of Sn is calculated by combining the VASP [61] and the PHONOPY code, [62] where a 2 Â 2 Â 2 supercell is used to calculate the FCs. Similar calculations have been performed to investigate the hourglass charge-three Weyl phonons [63] and sixfold-degenerate nodal-point phonons.…”

Section: Materials Realizationmentioning

confidence: 99%

Symmetry‐Enforced 2D Hourglass Phononic Nodal Net

Pan

et al. 2023

Physica Rapid Research Ltrs

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Topological nodal‐line semimetals have received extensive attention in recent years, and they exhibit a variety of shapes under various crystallographic symmetry protections, including nodal rings, nodal chains, and nodal knots. By using symmetry analysis and an effective force constant model, it is proposed that a class of 2D hourglass nodal nets protected by nonsymmorphic symmetry can exist in the space group , where the glide operations play a crucial role in the formation of the nets. Further effective model analysis shows that the connect points of the nets are Dirac points that are forced by the symmetries. Based on first‐principle calculations, it is predicted that this nodal net can be realized in the phonon dispersion of 3D Sn. The Berry phase and nontrivial surface states further support its nontrivial topological characteristics. Herein, the studies expand the nodal structure in the study of nodal line in phononic systems and offer a solid foundation for subsequent experimental investigation on this challenging topological state.

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Theoretical investigations of Ge1−xSn x alloys (x = 0, 0.333, 0.667, 1) in P42/ncm phase

Cited by 28 publications

References 57 publications

First-Principles Study on III-Nitride Polymorphs: AlN/GaN/InN in the Pmn21 Phase

First-Principles Study on III-Nitride Polymorphs: AlN/GaN/InN in the Pmn21 Phase

t‐Si₆₄: A Novel Silicon Allotrope

Symmetry‐Enforced 2D Hourglass Phononic Nodal Net

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Theoretical investigations of Ge1−xSn x alloys (x = 0, 0.333, 0.667, 1) in P42/ncm phase

Cited by 28 publications

References 57 publications

First-Principles Study on III-Nitride Polymorphs: AlN/GaN/InN in the Pmn21 Phase

First-Principles Study on III-Nitride Polymorphs: AlN/GaN/InN in the Pmn21 Phase

t‐Si64: A Novel Silicon Allotrope

Symmetry‐Enforced 2D Hourglass Phononic Nodal Net

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Product

Resources

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t‐Si₆₄: A Novel Silicon Allotrope