Importance of macroscopic polarization on vibrational properties and the robust nature of (001) surface states of SnTe

Sihi, Antik; Pandey, Sudhir K.

doi:10.1016/j.physleta.2021.127359

Cited by 4 publications

(8 citation statements)

References 26 publications

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“…Therefore, motivated from this work, it will be really interesting to study for SnS whether the similar situation is found for this topologically important material or not. Moreover, it is seen for SnTe that the experimental phonon dispersion shows nice matching with the theoretically calculated phonon branches when the non-analytical term correction (NAC) is added with the phonon calculation 22 . Typically, the NAC in theoretical calculation provides the effect of long range Coulomb forces for ionic crystal 23 .…”

Section: Introductionmentioning

confidence: 58%

“…It is known that the atomic mass of Sn is more closer to Se than S. This may be the reason to obtain three major peaks for SnS, whereas only two major peaks are seen for SnSe. It is seen that the behaviour of phonon TDOS of SnSe has nicely followed the phonon TDOS of SnTe 22 . Further, the computed phonon TDOS of SnSe is nicely matched with the previously reported theoretical data 20,45 .…”

Section: A Phonon and Thermodynamic Propertiesmentioning

confidence: 76%

“…1. Recently, it is found that including the nonanalytical term correction (NAC) within theoretical phonon calculation is found to be important for describing the experimental phonon band structure of SnTe in rocksalt phase 22 . Therefore, whether the effect of NAC is also important to describe the phonon dispersion plots of SnS and SnSe or not, we have performed two different phonon calculations with and without including NAC.…”

Section: A Phonon and Thermodynamic Propertiesmentioning

confidence: 99%

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Evidence of phase stability, topological phonon and temperature-induced topological phase transition in rocksalt SnS and SnSe

Sihi,

Pandey

2022

Preprint

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Both SnS and SnSe have been experimentally and theoretically confirmed as topological crystalline insulators in native rocksalt structure. Here, phononic structure, thermodynamical properties and temperature dependent electron-phonon interaction (EPI) have investigated for both the materials in rocksalt phase. Previously performed theoretical studies have predicted the phase instability of SnS in this crystal structure at ambient condition. But, after a detailed study performing on the phonon calculation of SnS, we have predicted the phase stability of SnS with considering the Sn 4p orbitals as valence states in ab − initio calculation. The importance of long range Coulomb forces along with the themodynamical properties are also described in detailed for both materials. The computed value of Debye temperature (ΘD) for SnS (SnSe) is ∼315.0 K (∼201.7 K). The preliminary evidence of topological phonon is found along X-W direction, where the linear band touching is observed as compared to type II Weyl phononic material ZnSe 1 . The topological phase transition is seen for these materials due to EPI, where non-linear temperature dependent bandgap is estimated. The predicted value of transition temperature for SnS (SnSe) is found to be ∼700 K, where after this temperature the non-trivial to trivial topological phase is seen. The strength of EPI shows more stronger impact on the electronic structure of SnS than SnSe material. The reason of non-linear behaviour of bandgap with rise in temperature is discussed with the help of temperature dependent linewidths and lineshifts of conduction band and valence band due to EPI. The present study reveals the phase stability of SnS along with the comparative study of thermal effect on EPI of SnS and SnSe. Further, the possibility of temperature induced topological phase transition provides one of important behaviour to apply these two materials for device making application.

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Section: Introductionmentioning

confidence: 58%

Section: A Phonon and Thermodynamic Propertiesmentioning

confidence: 76%

Section: A Phonon and Thermodynamic Propertiesmentioning

confidence: 99%

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Evidence of phase stability, topological phonon and temperature-induced topological phase transition in rocksalt SnS and SnSe

Sihi,

Pandey

2022

Preprint

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“…Till our present knowledge, this aspect is not focused in any ear-lier work. To perform this work, tin chalcogenides (SnX, X = S, Se, Te) are the best candidate, which are possible to be experimentally synthesized and the host of fermionic topological behaviour in rock-salt phase [42][43][44][45][46][47][48][49][50][51][52] . Moreover, the linear band touching is also observed from the phonon band structures of SnS and SnSe materials, which has motivated us to explore the phononic topological behaviour of these materials 43 .…”

mentioning

confidence: 99%

“…For present study, NAC is included to compute all phonon's related calculations along with the topological properties. The detailed description of the phonon band structures for all these materials are already discussed in different literatures 42,43 . Three optical and three acoustic phonon branches are obtained for these compounds.…”

mentioning

confidence: 99%

First-principles evidence of type-II Weyl phonons in rock-salt Tin Chalcogenides (SnS, SnSe & SnTe) materials

Sihi¹,

Pandey²

2022

Preprint

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Recent studies on different topological materials in condensed matter physics have provided the evidence of topological nature for bosonic particle like phonons by performing various theoretical calculations and experimental observations. Here, the topological behaviours of phonons of SnS, SnSe and SnTe materials in rock-salt structure are investigated using ab-initio methodology. For all these materials, the tilted linear band touching is observed along with the presence of band inversion in direction X-W. The topological point in phonon dispersion curve along X-W direction is found to be ∼2.83, ∼2.46 and ∼2.51 THz for SnS, SnSe and SnTe, respectively. The calculated numbers of Weyl points (WPs) is estimated to be 56, 24 and 54 for SnS, SnSe and SnTe, respectively. These WPs have shown conserved Chiral charges for all corresponding materials. The surface local density of states is computed for these compounds, where the surface arc is clearly seen. In case of SnS, the surface arc is found at 2.0 -2.2 THz energy region. Also, the isofrequency surface states are investigated to observe the presence of Fermi arc for SnX (X = S, Se, Te). The present first-principles calculation predicts that SnS, SnSe and SnTe show type-II Weyl phononic behaviour along with evidence of topological phononic surface states.

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Corrigendum to “Importance of macroscopic polarization on vibrational properties and the robust nature of (001) surface states of SnTe” [Phys. Lett. A 401 (2021) 127359]

Sihi

Pandey

2022

Physics Letters A

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Importance of macroscopic polarization on vibrational properties and the robust nature of (001) surface states of SnTe

Cited by 4 publications

References 26 publications

Evidence of phase stability, topological phonon and temperature-induced topological phase transition in rocksalt SnS and SnSe

Evidence of phase stability, topological phonon and temperature-induced topological phase transition in rocksalt SnS and SnSe

First-principles evidence of type-II Weyl phonons in rock-salt Tin Chalcogenides (SnS, SnSe & SnTe) materials

Corrigendum to “Importance of macroscopic polarization on vibrational properties and the robust nature of (001) surface states of SnTe” [Phys. Lett. A 401 (2021) 127359]

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