First-principles study of structural, mechanical, lattice dynamics, superconducting and optoelectronic properties of the Pd3Pb2Se2 shandite under hydrostatic pressure

Hossain, Kamal; Rabu, Rabeya Akter; Khanom, Mst. Shamima; Hossain, Md. Kamal; Ahmed, Farid

doi:10.1016/j.physb.2022.413920

Cited by 4 publications

(2 citation statements)

References 76 publications

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“…Theoretical study suggests that Pt 3 Pb 2 Ch 2 (Ch = S, Se) should be Dirac semi-metals with higher-order Fermi arcs [43]. Lastly, Pd 3 Pb 2 Se 2 structure should also be stable under hydrostatic pressure [44]. This opens a new question: can the Pt 3 Pb 2 Ch 2 (Ch=S,Se) with the shandite crystal structure be realized?…”

Section: Introductionmentioning

confidence: 99%

$T_{3}$Pb$_{2}Ch_{2}$ ($T$=Pd,Pt and $Ch$=S,Se) with transition metal kagome net: Dynamical properties, phonon nodal line, phonon surface states, and chiral phonons

Basak¹,

Kobiałka²,

Ptok³

2023

Preprint

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Shandite with Ni3Pb2S2 chemical formula and R 3m symmetry, contains the kagome sublattice formed by the transition metal atoms. Recent experimental results confirmed the possibility of successfully synthesizing Pd3Pb2Ch2 (Ch=S,Se) with the same structure. In this paper, we theoretically investigate the dynamical properties of such compounds. Furthermore, we study the possibility of realizing Pt3Pb2Ch2 with the shandite structure. We show that the Pd3Pb2Ch2 and Pt3Pb2S2 are stable with R 3m symmetry. In the case of Pt3Pb2S2, there is a soft mode, which is the source of the structural phase transition from R 3m to R 3c symmetry, related to the distortion within the kagome sublattice. We discuss realized phonon nodal lines in the bulk phonon dispersions in upper frequency modes. We show that the shandite structure can host the phonon surface states, with strong dependence by the surface kind. Additionally, chiral phonons with circular motion of the Pb atoms around the equilibrium position are realized.

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Section: Introductionmentioning

confidence: 99%

$T_{3}$Pb$_{2}Ch_{2}$ ($T$=Pd,Pt and $Ch$=S,Se) with transition metal kagome net: Dynamical properties, phonon nodal line, phonon surface states, and chiral phonons

Basak¹,

Kobiałka²,

Ptok³

2023

Preprint

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“…studied the Pd 3 Pb 2 Se 2 shandite structure both theoretically and experimentally, reporting metallic behavior at high temperatures, superconductivity, and phase stability at high pressure. [ 28 ] In our previous project, we explored Pd 3 Pb 2 Se 2 shandite's physical properties under pressure [ 29 ] by using DFT tools.…”

Section: Introductionmentioning

confidence: 99%

Impact of M‐Site Cation Variation on Structural, Electronic, and Optical Properties of Pd₃M₂Se₂ (M = Pb, Sn) Dichalcogenides: A Computational Study

Rabu,

Hossain,

Khanom

et al. 2023

Cryst. Res. Technol.

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The optimized structure of Pd3M2Se2 (M = Pb and Sn) compounds is used to explore the M‐Site cation variation. Density functional theory (DFT) using generalized gradient approximation (GGA) with Hubbard potential (GGA+U) and Wu and Cohen (GGA+WC) functionals are used to examine the physical characteristics. The chemical stability is indicated by negative values for the formation energy and obtained as −26.75 eV and −28.25 eV for Pd3Pb2Se2 and Pd3Sn2Se2 compounds respectively. The feeble interaction of Se‐4p and Pb‐6p orbital electrons in the conduction band results in a considerable contribution. As a result, the energy bands of the Pd3Pb2Se2 structure are altered in such a way that it has a high electrical conductivity. The Pd3Pb2Se2 and Pd3Sn2Se2 structures are metallic, with both ionic and covalent interactions, according to electronic population studies. While the extinction coefficient for the Pd3Pb2Se2 compound is 4.20 at 0.65 eV, the Pd3Sn2Se2 structure has a highest peak of 7.20 at this energy, indicating their photoelectric applicability. The Pd3Pb2Se2 and Pd3Sn2Se2 structures seemed to be transparent to photons energy at 16.4 eV and 18.20 eV respectively. These shandite compounds showed superior absorption for Ultraviolet (UV) photon energy as well as efficient infrared and visible light absorption with conductivity.

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Dynamical Properties of T₃Pb₂Ch₂ (T=Pd,Pt and Ch=S,Se) with Transition Metal Kagome Net

Basak

Kobiałka

Ptok

2023

Advanced Physics Research

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Shandite with Ni3Pb2S2 chemical formula and Rm symmetry contains the kagome sublattice formed by transition metal atoms. Recent experimental results confirmed the possibility of successfully synthesizing Pd3Pb2Ch2 (Ch=S,Se) with the same structure. This paper theoretically investigates the dynamical properties of such compounds. Furthermore, we study the possibility of realizing Pt3Pb2Ch2 with the shandite structure. This study shows that the Pd3Pb2Ch2 and Pt3Pb2S2 are stable with Rm symmetry. In the case of Pt3Pb2S2, there is a soft mode, which is the source of the structural phase transition from Rm to Rc symmetry, related to the distortion within the kagome sublattice. This study discusses realized phonon nodal lines in bulk phonon dispersions in upper frequency modes. It shows that the shandite structure can host phonon surface states, with a strong dependence on the type of surface. Additionally, chiral phonons with circular motion of the Pb atoms around the equilibrium position are realized.

show abstract

First-principles study of structural, mechanical, lattice dynamics, superconducting and optoelectronic properties of the Pd3Pb2Se2 shandite under hydrostatic pressure

Cited by 4 publications

References 76 publications

$T_{3}$Pb$_{2}Ch_{2}$ ($T$=Pd,Pt and $Ch$=S,Se) with transition metal kagome net: Dynamical properties, phonon nodal line, phonon surface states, and chiral phonons

$T_{3}$Pb$_{2}Ch_{2}$ ($T$=Pd,Pt and $Ch$=S,Se) with transition metal kagome net: Dynamical properties, phonon nodal line, phonon surface states, and chiral phonons

Impact of M‐Site Cation Variation on Structural, Electronic, and Optical Properties of Pd₃M₂Se₂ (M = Pb, Sn) Dichalcogenides: A Computational Study

Dynamical Properties of T₃Pb₂Ch₂ (T=Pd,Pt and Ch=S,Se) with Transition Metal Kagome Net

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First-principles study of structural, mechanical, lattice dynamics, superconducting and optoelectronic properties of the Pd3Pb2Se2 shandite under hydrostatic pressure

Cited by 4 publications

References 76 publications

$T_{3}$Pb$_{2}Ch_{2}$ ($T$=Pd,Pt and $Ch$=S,Se) with transition metal kagome net: Dynamical properties, phonon nodal line, phonon surface states, and chiral phonons

$T_{3}$Pb$_{2}Ch_{2}$ ($T$=Pd,Pt and $Ch$=S,Se) with transition metal kagome net: Dynamical properties, phonon nodal line, phonon surface states, and chiral phonons

Impact of M‐Site Cation Variation on Structural, Electronic, and Optical Properties of Pd3M2Se2 (M = Pb, Sn) Dichalcogenides: A Computational Study

Dynamical Properties of T3Pb2Ch2 (T=Pd,Pt and Ch=S,Se) with Transition Metal Kagome Net

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Impact of M‐Site Cation Variation on Structural, Electronic, and Optical Properties of Pd₃M₂Se₂ (M = Pb, Sn) Dichalcogenides: A Computational Study

Dynamical Properties of T₃Pb₂Ch₂ (T=Pd,Pt and Ch=S,Se) with Transition Metal Kagome Net