Phase stability of the tin monochalcogenides SnS and SnSe: a quasi-harmonic lattice-dynamics study

Pallikara, Ioanna; Skelton, Jonathan M.

doi:10.1039/d1cp02597j

Cited by 21 publications

(44 citation statements)

References 84 publications

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“…In the inset of Fig. 1(a), the phonon dispersion curve of SnS is showing negative frequency, which follows the previous studies on this compound 18,20 . Similar to the previous works, it indicates the lattice dynamical instability of SnS in rocksalt phase.…”

Section: A Phonon and Thermodynamic Propertiessupporting

confidence: 88%

“…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 Propertiessupporting

confidence: 87%

“…First-principle phonon calculation of any sample provides the information of dynamical stability of the corresponding material 19 . Therefore, some of phonon calculations were already performed on SnS and SnSe, where it has been predicted that SnSe is possible to form in normal condition, whereas SnS in ambient condition is dynamically unstable 18,20 . Sk et.…”

Section: Introductionmentioning

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: A Phonon and Thermodynamic Propertiessupporting

confidence: 88%

Section: A Phonon and Thermodynamic Propertiessupporting

confidence: 87%

Section: Introductionmentioning

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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“…While the magnitude of the imaginary frequency is indicative of the local curvature of the PES at Q = 0, it does not necessarily correlate to the size of the stabilisation on descending to the nearest local minimum along the mode: although the frequency of the imaginary mode at Γ is larger in magnitude than that at Y, the depth of the double well is smaller. Reproduced from [29] with permission from the Royal Society of Chemistry.…”

Section: Imaginary Phonon Modesmentioning

confidence: 99%

“…A more recent theoretical study using the QHA [29] further examined the effect of pressure on the Pnma → Cmcm phase transition (figure 6). The barrier between the Pnma and Cmcm phase decreases under pressure and eventually disappears, resulting in the Cmcm phase becoming dynamically stable.…”

Section: Phase Transitions In the Tin Monochalcogenides Sns And Snsementioning

confidence: 99%

The physical significance of imaginary phonon modes in crystals

Pallikara¹,

Kayastha²,

Skelton³

et al. 2022

Electron. Struct.

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The lattice vibrations (phonon modes) of crystals underpin a large number of material properties. The harmonic phonon spectrum of a solid is the simplest description of its structural dynamics and can be straightforwardly derived from the Hellman-Feynman forces obtained in a ground-state electronic structure calculation. The presence of imaginary harmonic modes in the spectrum indicates that a structure is not a local minimum on the structural potential-energy surface and is instead a saddle point or a hilltop, for example. This can in turn yield important insight into the fundamental nature and physical properties of a material. In this review article, we discuss the physical significance of imaginary harmonic modes and distinguish between cases where imaginary modes are indicative of such phenomena, and those where they reflect technical problems in the calculations. We outline basic approaches for exploring and renormalising imaginary modes, and demonstrate their utility through a set of three case studies in the materials sciences.

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Temperature- and pressure-dependent phonon transport properties of SnS across phase transition from machine-learning interatomic potential

Ouyang

Wang

Chen

2022

International Journal of Heat and Mass Transfer

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Phase stability of the tin monochalcogenides SnS and SnSe: a quasi-harmonic lattice-dynamics study

Abstract: The tin monochalcogenides SnS and SnSe adopt four different crystal structures, viz. orthorhombic Pnma and Cmcm and cubic rocksalt and π-cubic (P2_13) phases, each of which has optimal properties for...

Cited by 21 publications

References 84 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

The physical significance of imaginary phonon modes in crystals

Temperature- and pressure-dependent phonon transport properties of SnS across phase transition from machine-learning interatomic potential

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