Electronic structure of LiOsO3: Electron energy-loss spectroscopy and first-principles study

Wang, Y.R.; Wang, S.; Tao, Hualong; Cui, Yan; Liu, S.M.; He, Ming; Song, Bo; Zhang, Z.H.

doi:10.1016/j.ssc.2020.114099

Cited by 4 publications

(3 citation statements)

References 31 publications

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“…A material's solar energy conversion efficiency is also dependent to its absorption power. energy as it moves in a material [33]. In the electron energy loss function spectra, the existing peaks illustrate the resonance frequency (plasma frequency).…”

Section: Several Optical Propertiesmentioning

confidence: 99%

Revealing the electronic, optical, elastic, mechanical, anisotropic, and thermoelectric responses of Sc₂NiZ (Z = Si, Ge, and Sn) Heusler alloys via DFT calculations

Güler

Uğur

et al. 2022

Int J of Quantum Chemistry

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Recent spintronics, thermoelectrics, and quantum computing technologies often desire different types of Heusler alloys because of their extensive uses and versatile properties. Although diverse experiments and theoretical efforts have been dedicated to several Heusler alloys for understanding their key properties, no detailed work has yet been performed on the unclear features of Sc 2 NiZ (Z = Si, Ge, and Sn) Heusler alloys. So, we aimed to clarify their electronic, optical, elastic, mechanical, anisotropic, and temperature-dependent thermoelectric characteristics via density functional theory (DFT). All investigated alloys exhibit inherent metallic character confirmed by the electronic band analysis and the calculated Poisson's ratios.According to the obtained optical data, Sc 2 NiZ (Z = Si, Ge, and Sn) alloys can be used as efficient ultraviolet (UV) absorbers and proper infrared (IR) refractors. Sc 2 NiSi, Sc 2 NiGe, and Sc 2 NiSn alloys also demonstrate mechanical stability, ductility, machinability, and elastic anisotropy validated through the calculated elastic constants and their interrelated mechanical data. Notably, Sc 2 NiSn alloy exhibits the highest Seebeck coefficient with 120 μV/K at 300 K, and can be considered as a potential room-temperature thermoelectric material.

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Section: Several Optical Propertiesmentioning

confidence: 99%

Revealing the electronic, optical, elastic, mechanical, anisotropic, and thermoelectric responses of Sc₂NiZ (Z = Si, Ge, and Sn) Heusler alloys via DFT calculations

Güler

Uğur

et al. 2022

Int J of Quantum Chemistry

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show abstract

“…Adsorption energy and density of states (DOS) function were calculated to compare the corrosion resistance of different surfaces. [46][47][48][49][50][51][52][53][54][55][56][57][58]…”

Section: Introductionmentioning

confidence: 99%

Fabrication of Superhydrophobic Nickel‐Reduced Graphene Oxide Coating with Corrosion Resistance in High‐Temperature and High‐Pressure CO₂ Environment

et al. 2021

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A novel superhydrophobic nickel‐reduced graphene oxide (sNi‐rGO) coating is fabricated successfully on an N80 steel substrate using a simple electrodeposition method combined with a directly elevated current approach. The results show that the water contact angle (WCA) of the coating is 162.87° when the concentration of graphene oxide (GO) is 0.6 g L−1. The autoclave experiments indicate that the coatings still maintain superhydrophobic and corrosion resistance under high‐temperature and high‐pressure CO2 condition. The density functional theory calculations are employed to investigate the adsorption models of carbonate (CO32−) on the surfaces of iron (Fe), nickel (Ni), and rGO to further verify the CO2 corrosion resistance mechanism of the sNi‐rGO coating.

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“…Such a nonpolar-to-polar transition at T s is manifested by a pronounced kink-like anomaly in the temperature dependences of resistivity ρ(T) and other physical properties. 1 Since its discovery in 2013, the microscopic mechanisms and regulations of the polar transition in LiOsO 3 have been subjected to extensive theoretical [2][3][4][5][6][7][8][9][10] and experimental [11][12][13][14][15][16][17][18][19] investigations with an aim to achieve rational design of new functional materials. [20][21][22][23][24][25] Since the phase transition at T s involves unit-cell volume change, 1 the application of hydrostatic pressure or strain 10,26 has been considered as an effective means to regulate the polar phase.…”

mentioning

confidence: 99%

Temperature-Pressure Phase Diagram and Possible Pressure-Driven New Electronic Phase in the Polar Metal LiOsO₃

Cheng¹,

Zhou²,

Uwatoko³

2022

ECS J. Solid State Sci. Technol.

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LiOsO3 is a strongly correlated metal that undergoes a nonpolar to polar transition at the critical temperature (Ts) of 140 K. Complementary to previous studies of structure, Raman, and resistivity under high pressure (P), here we map out a complete pressure evolution of Ts(P) via high-pressure resistance measurements up to 18.5 GPa by using a low-temperature multianvil apparatus. Our results show that Ts(P) first increases linearly with pressure at a large slope as reported and then levels off gradually at pressures above 10 GPa when approaching room temperature (295 K). Interestingly, we find that the resistance R(T) of LiOsO3 at 18.5 GPa in the polar R3c phase exhibits a distinct temperature profile in comparison with those at lower pressures, signaling the possible occurrence of pressure-driven new electronic phase. The critical pressure for this transition is determined to be Pc = 16.8(1) GPa based on the pressure-dependent resistance measurement at room temperature.

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Electronic structure of LiOsO3: Electron energy-loss spectroscopy and first-principles study

Cited by 4 publications

References 31 publications

Revealing the electronic, optical, elastic, mechanical, anisotropic, and thermoelectric responses of Sc₂NiZ (Z = Si, Ge, and Sn) Heusler alloys via DFT calculations

Revealing the electronic, optical, elastic, mechanical, anisotropic, and thermoelectric responses of Sc₂NiZ (Z = Si, Ge, and Sn) Heusler alloys via DFT calculations

Fabrication of Superhydrophobic Nickel‐Reduced Graphene Oxide Coating with Corrosion Resistance in High‐Temperature and High‐Pressure CO₂ Environment

Temperature-Pressure Phase Diagram and Possible Pressure-Driven New Electronic Phase in the Polar Metal LiOsO₃

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Electronic structure of LiOsO3: Electron energy-loss spectroscopy and first-principles study

Cited by 4 publications

References 31 publications

Revealing the electronic, optical, elastic, mechanical, anisotropic, and thermoelectric responses of Sc2NiZ (Z = Si, Ge, and Sn) Heusler alloys via DFT calculations

Revealing the electronic, optical, elastic, mechanical, anisotropic, and thermoelectric responses of Sc2NiZ (Z = Si, Ge, and Sn) Heusler alloys via DFT calculations

Fabrication of Superhydrophobic Nickel‐Reduced Graphene Oxide Coating with Corrosion Resistance in High‐Temperature and High‐Pressure CO2 Environment

Temperature-Pressure Phase Diagram and Possible Pressure-Driven New Electronic Phase in the Polar Metal LiOsO3

Contact Info

Product

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Revealing the electronic, optical, elastic, mechanical, anisotropic, and thermoelectric responses of Sc₂NiZ (Z = Si, Ge, and Sn) Heusler alloys via DFT calculations

Revealing the electronic, optical, elastic, mechanical, anisotropic, and thermoelectric responses of Sc₂NiZ (Z = Si, Ge, and Sn) Heusler alloys via DFT calculations

Fabrication of Superhydrophobic Nickel‐Reduced Graphene Oxide Coating with Corrosion Resistance in High‐Temperature and High‐Pressure CO₂ Environment

Temperature-Pressure Phase Diagram and Possible Pressure-Driven New Electronic Phase in the Polar Metal LiOsO₃