Hydrostatic strain-induced topological phase of KNa2Sb

Yalameha, Shahram; Nourbakhsh, Zahra; Vaez, Aminollah

doi:10.1016/j.jmmm.2018.07.086

Cited by 18 publications

(19 citation statements)

References 42 publications

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“…All these compounds show semiconducting nature, with a gap energy range from narrow to wide band gap. So, our results for band structure calculation of the compounds by using mBJ + SOC are in good agreement with experimental and theoretical results 15,22,24 . To the best of our knowledge, there are no such previous experimental or theoretical data for comparison are available for the other systems, therefore these calculations provide a set of supporting reference data for the future investigations on these compounds.…”

Section: Resultssupporting

confidence: 86%

“…Kalarasse and Cocchi et al 22,23 showed that CsK 2 Sb has cubic crystal structure with lattice constant 8.508 and 8.76 Å, respectively. Yalameha et al 24 described that the crystal structure of KNa 2 Sb was also cubic having lattice constant of 7.79 Å. Sklyadneva et al, 25 reported that KNa 2 Bi compound exists in cubic crystal structure having lattice constant of 7.97 Å. Pseudo potential method was used by Ghosh 26 for scheming the band shape and electronics properties of bi alkali pnictogens. He used the Linear Muffin Tin Orbital method to study structural dependability of the bi‐alkali pnictogens beside with the intermetallic compound.…”

Section: Introductionmentioning

confidence: 99%

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Different physical properties of bi‐alkali pnictogen compounds using density functional theory

et al. 2020

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Summary The bi‐alkali pnictogens XY2Z (X and Y = Li, Na, K, Rb, Cs and Z = N, P, As, Sb, Bi) have attracted great attention for modern device applications. However, less effort has been paid to comprehensively investigate the physical properties of most of the compounds that belong to this family. In this work, the structural parameter such as bulk modulus, bond length and lattice constants of these compounds are calculated by suitable Poirier‐Tarantola equation of state. All these compounds show semiconducting nature, with a gap energy range from narrow to the wide band gap. The calculated results of band gap are also comparable with experimental and other theoretical results. The Z anion character is dominant in the valence band, whereas the conduction bands mostly have mixed contributions of ionic states. Anion variations (N to Bi) induces prominent variations in the optical properties. Prominent values of the entire optical responses lie in the visible to ultraviolet energy region indicate that these compounds can be used in electro‐optical and optoelectronic devices.

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Section: Resultssupporting

confidence: 86%

Section: Introductionmentioning

confidence: 99%

Different physical properties of bi‐alkali pnictogen compounds using density functional theory

et al. 2020

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“…Sklyadneva et al, [7] reported that the KNa 2 Bi compound is nontrivial topological material. Yalameha et al, [19] investigated that the crystal structure of KNa 2 Sb was also a topological insulator (TI) under hydrostatic pressure. Furthermore, they have recently shown that Rb(Na, K) 2 Bi and Cs(Na, K) 2 Bi compounds can take a diverse set of topological states by strain-engineering [20,21].…”

Section: Introductionmentioning

confidence: 99%

Effect of hydrostatic strain on the mechanical properties and topological phase transition of bi-alkali pnictogen NaLi₂Bi

Hosseini

Yalameha

2023

Phys. Scr.

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The bi-alkali pnictogens have attracted significant attention for optoelectronic and photocathodic device applications. However, in most of the compounds belonging to this family, there has been less effort put into investigating the mechanical properties and topological phase transitions (TPT) of the compounds. Here, in the framework of density functional theory, the mechanical properties and topological phase transition of NaLi2Bi under hydrostatic pressures are investigated. Elastic constants and phonon calculations have shown the mechanical and dynamical stability of this compound under hydrostatic tension and compression. The analysis of the elastic constants show that the NaLi2Bi in the equilibrium state is an auxetic material with a negative Poisson’s ratio of -0.285, which changes to a material with a positive Poisson’s ratio under hydrostatic tension. Meanwhile, Poisson’s ratio and Pugh ratio indicate that this compound has brittle behavior and maintains it under hydrostatic pressures. The calculated results of the band structure within the generalized gradient approximation (GGA) (Tran-Blaha modified Becke-Johnson exchange potential approximation (TB-mBJ)) show that NaLi2Bi is a nontrivial topological material (trivial topological material). It was found that hydrostatic compression (tension) in the GGA (TB-mBJ) approach leads to a transition from a nontrivial (trivial) to a trivial (nontrivial) topological phase for this compound. Moreover, the calculated Wannier charge centers confirm the TPT. Identifying the mechanisms controlling the auxetic behavior and TPT of this compound offers a valuable feature for designing and developing high-performance nanoscale electromechanical and spintronic devices.

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“…The cubic bialkali bismuthide of KNa 2 Bi can be driven into a topological insulator or a three-dimensional (3D) Dirac semimetal under uniaxial compression or tensile strain, respectively [ 6 ]. The cubic bialkali antimonide KNa 2 Sb can also be turned into a topological insulator under hydrostatic pressure [ 7 ]. In addition, among Bi-based alkali metal compounds, A 3 Bi (A = Na, K, Rb) belongs to a particular class of topological electronic states, 3D Dirac semimetals [ 8 ].…”

Section: Introductionmentioning

confidence: 99%

Promising Bialkali Bismuthides Cs(Na, K)2Bi for High-Performance Nanoscale Electromechanical Devices: Prediction of Mechanical and Anisotropic Elastic Properties under Hydrostatic Tension and Compression and Tunable Auxetic Properties

et al. 2021

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Using first-principles calculations, we predict highly stable cubic bialkali bismuthides Cs(Na, K)2Bi with several technologically important mechanical and anisotropic elastic properties. We investigate the mechanical and anisotropic elastic properties under hydrostatic tension and compression. At zero pressure, CsK2Bi is characterized by elastic anisotropy with maximum and minimum stiffness along the directions of [111] and [100], respectively. Unlike CsK2Bi, CsNa2Bi exhibits almost isotropic elastic behavior at zero pressure. We found that hydrostatic tension and compression change the isotropic and anisotropic mechanical responses of these compounds. Moreover, the auxetic nature of the CsK2Bi compound is tunable under pressure. This compound transforms into a material with a positive Poisson’s ratio under hydrostatic compression, while it holds a large negative Poisson’s ratio of about −0.45 along the [111] direction under hydrostatic tension. An auxetic nature is not observed in CsNa2Bi, and Poisson’s ratio shows completely isotropic behavior under hydrostatic compression. A directional elastic wave velocity analysis shows that hydrostatic pressure effectively changes the propagation pattern of the elastic waves of both compounds and switches the directions of propagation. Cohesive energy, phonon dispersion, and Born–Huang conditions show that these compounds are thermodynamically, mechanically, and dynamically stable, confirming the practical feasibility of their synthesis. The identified mechanisms for controlling the auxetic and anisotropic elastic behavior of these compounds offer a vital feature for designing and developing high-performance nanoscale electromechanical devices.

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Hydrostatic strain-induced topological phase of KNa2Sb

Cited by 18 publications

References 42 publications

Different physical properties of bi‐alkali pnictogen compounds using density functional theory

Different physical properties of bi‐alkali pnictogen compounds using density functional theory

Effect of hydrostatic strain on the mechanical properties and topological phase transition of bi-alkali pnictogen NaLi₂Bi

Promising Bialkali Bismuthides Cs(Na, K)2Bi for High-Performance Nanoscale Electromechanical Devices: Prediction of Mechanical and Anisotropic Elastic Properties under Hydrostatic Tension and Compression and Tunable Auxetic Properties

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Hydrostatic strain-induced topological phase of KNa2Sb

Cited by 18 publications

References 42 publications

Different physical properties of bi‐alkali pnictogen compounds using density functional theory

Different physical properties of bi‐alkali pnictogen compounds using density functional theory

Effect of hydrostatic strain on the mechanical properties and topological phase transition of bi-alkali pnictogen NaLi2Bi

Promising Bialkali Bismuthides Cs(Na, K)2Bi for High-Performance Nanoscale Electromechanical Devices: Prediction of Mechanical and Anisotropic Elastic Properties under Hydrostatic Tension and Compression and Tunable Auxetic Properties

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Effect of hydrostatic strain on the mechanical properties and topological phase transition of bi-alkali pnictogen NaLi₂Bi