Temperature dependent phase transition and negative thermal expansion of Hg<sub>2</sub>Cl<sub>2</sub> compound: insights from first-principle DFT and Born-Oppenheimer on the fly molecular dynamics calculations

Ghosh, Sujit Kumar; Chowdhury, Joydeep

doi:10.1080/01411594.2023.2209258

Cited by 3 publications

(1 citation statement)

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“…Closer observations of figure 12 further reveal that the ZA acoustic phonon modes of both the compounds get soften (harden) along M-K and K-Γ high symmetry directions for compressive (tensile) strain in contrast to their respective unstrained counterparts (vide supra, figure 4). Softening and hardening of phonon modes are linked with the decreasing and increasing of phonon frequencies under external perturbations [66][67][68]. The softening and hardening of ZA phonon modes occur due to the influence of atomic coordination on the surface of 2D systems in general [69].…”

Section: Effects Of Strain On Te Properties Of Sih and Geh Monolayersmentioning

confidence: 99%

Strain induced modulations in the thermoelectric properties of 2D SiH and GeH monolayers: insights from first-principle calculations

Banik,

Ghosh,

Chowdhury

2024

J. Phys.: Condens. Matter

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The present paper is primarily focused to understand the strain driven alterations in thermoelectric properties of two-dimensional SiH and GeH monolayers from first-principle calculations. Electronic band structures and the associated thermoelectric properties of the compounds under ambient and external strains have been critically unveiled in terms of Seebeck coefficients, electrical conductivities, power factors and electronic thermal conductivities. The phonon dispersion relations have also been investigated to estimate the lattice thermal conductivities of the systems. The thermoelectric figure of merits of SiH and GeH monolayers under ambient and external strains have been explored from the collective effects of their Seebeck coefficients, electrical conductivities, electronic and lattice thermal conductivities. The present study will be helpful in exploring the strain induced thermoelectric responses of SiH and GeH compounds which in turn may bear potential applications in clean and global energy conservation.

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Section: Effects Of Strain On Te Properties Of Sih and Geh Monolayersmentioning

confidence: 99%

Strain induced modulations in the thermoelectric properties of 2D SiH and GeH monolayers: insights from first-principle calculations

Banik,

Ghosh,

Chowdhury

2024

J. Phys.: Condens. Matter

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Predicting band gaps of ABN₃ perovskites: an account from machine learning and first-principle DFT studies

Ghosh,

Chowdhury

2024

RSC Adv.

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Identifying Rashba–Dresselhaus splittings from first-principle calculations: A brief overview

Ghosh,

Chowdhury

2023

Mod. Phys. Lett. B

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The present review is aimed to understand the Rashba and Dresselhaus effects from the first-principle calculations. A brief overview of first-principle density functional theory (DFT) and its global acceptance have been discussed. The discussions of the Rashba–Dresselhaus splittings, spin textures and understanding the effects from first-principle DFT calculations have been highlighted. Rashba and Dresselhaus effects have gained much attention in recent era for their highly promising applications in spintronics. In the presence of spin-orbit coupling and inherent non-centrosymmetry, while BiTeCl, TiS2Se, rhombohedral CsPbF3 and BiCoO3 compounds show large values of Rashba parameter ([Formula: see text] of [Formula: see text], 1.10, 1.05 and 0.74[Formula: see text]eVÅ, respectively, the single-layered semiconductor nanostructure InSb, rhombohedral BiFeO3 and Ag2BiO3 systems however depict promising values of Dresselhaus parameter ([Formula: see text] of [Formula: see text], 0.50 and 0.15[Formula: see text]eVÅ, respectively. The future of Rashba–Dresselhaus effects and their advancements in spintronics have also been enlightened in this paper. We believe that this study will not only help to understand the Rashba–Dresselhaus effects from first-principle calculations, but can also augment their applications in next generation spintronic devices.

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Temperature dependent phase transition and negative thermal expansion of Hg₂Cl₂ compound: insights from first-principle DFT and Born-Oppenheimer on the fly molecular dynamics calculations

Cited by 3 publications

References 94 publications

Strain induced modulations in the thermoelectric properties of 2D SiH and GeH monolayers: insights from first-principle calculations

Strain induced modulations in the thermoelectric properties of 2D SiH and GeH monolayers: insights from first-principle calculations

Predicting band gaps of ABN₃ perovskites: an account from machine learning and first-principle DFT studies

Identifying Rashba–Dresselhaus splittings from first-principle calculations: A brief overview

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Temperature dependent phase transition and negative thermal expansion of Hg2Cl2 compound: insights from first-principle DFT and Born-Oppenheimer on the fly molecular dynamics calculations

Cited by 3 publications

References 94 publications

Strain induced modulations in the thermoelectric properties of 2D SiH and GeH monolayers: insights from first-principle calculations

Strain induced modulations in the thermoelectric properties of 2D SiH and GeH monolayers: insights from first-principle calculations

Predicting band gaps of ABN3 perovskites: an account from machine learning and first-principle DFT studies

Identifying Rashba–Dresselhaus splittings from first-principle calculations: A brief overview

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Temperature dependent phase transition and negative thermal expansion of Hg₂Cl₂ compound: insights from first-principle DFT and Born-Oppenheimer on the fly molecular dynamics calculations

Predicting band gaps of ABN₃ perovskites: an account from machine learning and first-principle DFT studies