Spectral characteristics and electronic structure of semimetallic ScSb and YSb

Knyazev, Yu. V.; Lukoyanov, A. V.; Kuz’min, Yu. I.

doi:10.1016/j.optmat.2022.112466

Cited by 3 publications

(1 citation statement)

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“…Exotic optoelectronic properties of RE crystals mainly steer from the ground state electronic and structural properties of the studied compounds in general and also as a response to the external perturbing agents such as external pressures, temperature, dopants and vacancies in particular [15][16][17][18][19][20]. Among RE compounds, REmonopnictides find diverse applications in spintronics, IR detectors and as contacts for III-V compounds [21][22][23][24][25][26][27][28]. Majority of the RE-monopnictides exhibit excellent semiconducting properties and show early promises to behave as efficient superconducting, piezoelectric and photocatalytic materials of choice [29][30][31][32].…”

Section: Introductionmentioning

confidence: 99%

Pressure driven structural phase transitions and modulations in optical properties of lanthanum nitride: an account from on the fly molecular dynamics and SCF vis-à-vis non-SCF first-principle calculations

Banik,

Ghosh,

Chowdhury

2023

Phys. Scr.

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The paper is focused to explore the pressure induced structural phase transitions and modulations of optical properties of lanthanum nitride (LaN) for the first time with the aid of first-principle density functional theory and Born-Oppenheimer on the fly molecular dynamics calculations. Crystal structures, Gibbs free energies and phonon dispersion spectra of the compound in its various phases under ambient and external pressures have been critically investigated. The key phonon modes responsible for these pressure driven transitions have also been unveiled. Electronic band structures and associated optoelectronic properties of the system have been studied in detail from both the self-consistent field and non-self-consistent field calculations. The early signature of topological insulator for the high pressure phase of LaN has been addressed from the electronic band structure calculations. We believe that this study will not only help for futuristic designs of improved functionalized systems with LaN compound but also can augment their applications such as pressure sensors, pressure conducting switches, dissipationless transistors and in optoelectronic devices.

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Section: Introductionmentioning

confidence: 99%

Pressure driven structural phase transitions and modulations in optical properties of lanthanum nitride: an account from on the fly molecular dynamics and SCF vis-à-vis non-SCF first-principle calculations

Banik,

Ghosh,

Chowdhury

2023

Phys. Scr.

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Optical properties and electronic structure of half-Heusler GdNiSb alloy: Experiment and first-principles calculations

Knyazev,

Baidak,

Kuz’min

et al. 2024

Opt Quant Electron

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Electronic structure and optical properties of superconducting compounds ScGa₃ and LuGa₃

Knyazev,

Lukoyanov,

Kuz’min

2023

Mod. Phys. Lett. B

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The optical properties of bulk AuCu3-type ordered superconducting binary compounds ScGa3 and LuGa3 have been experimentally investigated for the first time in the wide spectral range and explained in terms of the band structure. First-principles calculations of electronic densities of states and optical conductivities are performed within the framework of LSDA+U method using the LMTO-ASA software package. The measured dielectric functions spectra for both materials exhibit a strong absorption region above ∼ 1[Formula: see text]eV, which are in a reasonable agreement with the calculated metal-like energy structures of compounds. Features of quantum light absorption are discussed on the basis of a comparative analysis of experimental and theoretical spectra of interband optical conductivity. Plasma and relaxation frequencies of conduction electrons are determined.

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Spectral characteristics and electronic structure of semimetallic ScSb and YSb

Cited by 3 publications

References 34 publications

Pressure driven structural phase transitions and modulations in optical properties of lanthanum nitride: an account from on the fly molecular dynamics and SCF vis-à-vis non-SCF first-principle calculations

Pressure driven structural phase transitions and modulations in optical properties of lanthanum nitride: an account from on the fly molecular dynamics and SCF vis-à-vis non-SCF first-principle calculations

Optical properties and electronic structure of half-Heusler GdNiSb alloy: Experiment and first-principles calculations

Electronic structure and optical properties of superconducting compounds ScGa₃ and LuGa₃

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Spectral characteristics and electronic structure of semimetallic ScSb and YSb

Cited by 3 publications

References 34 publications

Pressure driven structural phase transitions and modulations in optical properties of lanthanum nitride: an account from on the fly molecular dynamics and SCF vis-à-vis non-SCF first-principle calculations

Pressure driven structural phase transitions and modulations in optical properties of lanthanum nitride: an account from on the fly molecular dynamics and SCF vis-à-vis non-SCF first-principle calculations

Optical properties and electronic structure of half-Heusler GdNiSb alloy: Experiment and first-principles calculations

Electronic structure and optical properties of superconducting compounds ScGa3 and LuGa3

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Electronic structure and optical properties of superconducting compounds ScGa₃ and LuGa₃