Understanding the temperature- and pressure-dependent electronic properties of FeSi: DFT + DMFT study

Dutta, Paromita; Pandey, Sudhir K.

doi:10.1209/0295-5075/132/37003

Cited by 7 publications

(8 citation statements)

References 65 publications

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“…On other hand, the effect of temperature on the electronic structure properties of any material is also possible to study using the former formalism [25]. This Matsubara-time Green's function method is normally utilized within DFT + DMFT method form few decades [26][27][28]. In continuation with this, the information about the many-body effect due to EEI can be obtained from the calculated values of electronic self-energy (Σ) using this methodology.…”

Section: Discussion On Matsubara-time Domain Gw Methodsmentioning

confidence: 99%

Exploring temperature dependent electron–electron interaction of rocksalt SnS and SnSe within Matsubara-time domain

Sihi¹,

Pandey²

2022

J. Phys.: Condens. Matter

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Both experimental and theoretical studies show non-trivial topological behaviour in native rocksalt phase for SnS and SnSe and categorize these materials in topological crystalline insulators. Here, the detailed electronic structures studies of SnS and SnSe in the rocksalt phase are carried out using many-body GW based theory and density functional theory both for ground states and temperature dependent excited states. The estimated values of fundamental direct bandgaps around L-point using G 0 W 0 (mBJ) are ∼0.27 (∼0.13) eV and ∼0.37 (∼0.17) eV for SnS and SnSe, respectively. The strength of hybridization between Sn 5p and S 3p (Se 4p) orbitals for SnS (SnSe) shows strong k-dependence. The behaviour of W ¯ (ω), which is the averaged value of diagonal matrix elements of fully screened Coulomb interaction, suggests to use full-GW method for exploring the excited states because the correlation effects within these two materials are relatively weak. The temperature dependent electronic structure calculations for SnS and SnSe provide linearly decreasing behaviour of bandgaps with rise in temperatures. The existence of collective excitation of quasiparticles in form of plasmon is predicted for these compounds, where the estimated values of plasmon frequency are ∼9.5 eV and ∼9.3 eV for SnS and SnSe, respectively. The imaginary part of self-energy and mass renormalization factor (Z k (ω)) due to electron–electron interaction (EEI) are also calculated along W–L–Γ direction for both the materials, where the estimated ranges of Z k (ω) are 0.70 to 0.79 and 0.71 to 0.78 for SnS and SnSe, respectively, along this k-direction. The present comparative study reveals that the behaviour of temperature dependent EEI for SnS and SnSe are the almost same and EEI is important for high temperature transport properties.

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Section: Discussion On Matsubara-time Domain Gw Methodsmentioning

confidence: 99%

Exploring temperature dependent electron–electron interaction of rocksalt SnS and SnSe within Matsubara-time domain

Sihi¹,

Pandey²

2022

J. Phys.: Condens. Matter

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“…Therefore, the information about selfenergy and electronic states, which are obtained using this theoretical technique, provide the effect of temperature on electronic structure of materials. For a long time, this imaginary-time Green's function method is widely used to investigate the temperature dependent electronic properties of strongly correlated materials by DFT + DMFT method [13,[28][29][30]. But to the best of our knowledge, very few studies are found, where the self-consistent GW method is performed within Matsubara-time domain for all-electron calculation [22,31,32].…”

Section: Brief Description Of Green's Function Methods For T =mentioning

confidence: 99%

Investigating the effect of temperature dependent many-body interactions on electronic structures of SnTe in the Matsubara-time domain

Sihi

Pandey

2021

J. Phys.: Condens. Matter

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Recently, SnTe has gained attention due to its non-trivial topological nature and eco-friendly thermoelectric applications. We report a detailed temperature dependent electronic structure of this compound using DFT and GW methods. The calculated values of bandgaps by using PBEsol and G 0 W 0 methods are found to be in good agreement with the experiment, whereas mBJ underestimates the bandgap. The averaged value of diagonal matrix elements of fully screened Coulomb interaction ( W ̄ ) at ω = 0 eV for Sn (Te) 5p orbitals is ∼1.39 (∼1.70) eV. The nature of frequency dependent W ̄ ( ω ) reveals that the correlation strength of this compound is relatively weaker and hence the excited electronic state can be properly studied by full-GW many-body technique. The plasmon excitation is found to be important in understanding this frequency dependent W ̄ ( ω ) . The temperature dependent electron–electron interactions (EEI) reduces the bandgaps with increasing temperature. The value of bandgap at 300 K is obtained to be ∼161 meV. The temperature dependent lifetimes of electronic state along W–L–Γ direction are also estimated. This work suggests that EEI is important to explain the high temperature transport behaviour of SnTe.

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“…On other hand, the effect of temperature on the electronic structure properties of any material is also possible to study using the former formalism 25 . This Matsubaratime Green's function method is normally utilized within DFT + DMFT method form few decades [26][27][28] . In continuation with this, the information about the many-body effect due to EEI can be obtained from the calculated values of electronic self-energy (Σ) using this methodology.…”

Section: A Description Of Different Coulomb Interactionsmentioning

confidence: 99%

Exploring temperature dependent electron-electron interaction of topological crystalline insulators (SnS and SnSe) within Matsubara-time domain

Sihi,

Pandey

2022

Preprint

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Both experimental and theoretical studies show non-trivial topological behaviour in native rocksalt phase for SnS and SnSe and categorize these materials in topological crystalline insulators. Here, the detailed electronic structures studies of SnS and SnSe in the rocksalt phase are carried out using many-body GW based theory and density functional theory both for ground states and temperature dependent excited states. The estimated values of fundamental direct bandgaps around L-point using G0W0 (mBJ) are ∼0.27 (∼0.13) eV and ∼0.37 (∼0.17) eV for SnS and SnSe, respectively. The strength of hybridization between Sn 5p and S 3p (Se 4p) orbitals for SnS (SnSe) shows strong k-dependence. The behaviour of W (ω), which is the averaged value of diagonal matrix elements of fully screened Coulomb interaction, suggests to use full-GW method for exploring the excited states because the correlation effects within these two materials are relatively weak. The temperature dependent electronic structure calculations for SnS and SnSe provide linearly decreasing behaviour of bandgaps with rise in temperatures. The existence of collective excitation of quasiparticles in form of plasmon is predicted for these compounds, where the estimated values of plasmon frequency are ∼9.5 eV and ∼9.3 eV for SnS and SnSe, respectively. The imaginary part of self-energy and mass renormalization factor (Z k (ω)) due to electron-electron interaction (EEI) are also calculated along W-L-Γ direction for both the materials, where the estimated ranges of Z k (ω) are 0.70 to 0.79 and 0.71 to 0.78 for SnS and SnSe, respectively, along this k-direction. The present comparative study reveals that the behaviour of temperature dependent EEI for SnS and SnSe are the almost same and EEI is important for high temperature transport properties.

show abstract

Understanding the temperature- and pressure-dependent electronic properties of FeSi: DFT + DMFT study

Cited by 7 publications

References 65 publications

Exploring temperature dependent electron–electron interaction of rocksalt SnS and SnSe within Matsubara-time domain

Exploring temperature dependent electron–electron interaction of rocksalt SnS and SnSe within Matsubara-time domain

Investigating the effect of temperature dependent many-body interactions on electronic structures of SnTe in the Matsubara-time domain

Exploring temperature dependent electron-electron interaction of topological crystalline insulators (SnS and SnSe) within Matsubara-time domain

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