First-principles study on the electronic structure, phonons and optical properties of LaB6 under high-pressure

Chao, Luomeng; Bao, Lihong; Wei, Wei; Tegus, O.; Zhang, Zhidong

doi:10.1016/j.jallcom.2016.02.179

Cited by 21 publications

(6 citation statements)

References 30 publications

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“…Close to the Fermi level (conduction band), the calculated DOS is predominated by the B 2p and Y 4d states localized from 0 to −5 eV; in this range, the Y 4d states have a strong hybridization with the B 2p states which generates a covalent hybridization. Reference [3] LaB6 at zero GPa 710 Reference [13] YB6 Experimental 724-718 Reference [13] YB6 Experimental 732-755 Reference [31] YB6 at zero GPa 706 Reference [34] LaB6 at zero GPa 694 Reference [34] CeB6 at zero GPa 695…”

Section: Electronic and Bonding Properties Under Pressurementioning

confidence: 99%

“…This behavior attracts the interest of the scientific community since it can achieve specific properties depending on the amount of light non-metals present [1]. As a consequence there are a wide variety of applications, can be used in electron guns [2], thermal protectors due to their high optical absorption [3], coatings at high temperatures and supersonic vehicles resistant to wear [4,5].…”

Section: Introductionmentioning

confidence: 99%

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First-principles calculations of the structural, elastic, vibrational and electronic properties of YB6 compound under pressure

et al. 2019

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In this paper, we report our theoretical prediction of a boron-rich binary compound, YB6, with Pm3m space group subjected to pressures from 0 to 50 GPa. Calculations of first principles are performed to investigate the elastic, vibrational and electronic structural properties using the Density Functional Theory (DFT) within the plane-wave pseudopotential method based on the generalized gradient approximation (GGA) proposed by Perdew-Wang (PW91). We discuss the structural stability based on elastic constants analysis (C ij ) obtained with static finite strain technique. Bulk (BH), Shear (GH) and Young's modulus (EH) as well as Poisson's ratio (ν), were calculated with the Voigt-Reuss approximation derived from ideal polycrystalline aggregate. Other parameters such as Vickers Hardness (Hv), Pugh's ratio GH/BH, the speed of sound (vm) and Debye temperature (θD) were given by elastic modules. We found that C 11 and C 12 elastic constants and elastic modulus monotonically increase while C 44 decrease as a function of pressure; consequently, the structure is dynamically stable and ductile besides that hardness decreases under pressure. The phonon dispersion curves showed no imaginary phonon frequency in the entire Brillouin Zone (BZ) under pressure, showing stable Pm3m space group. Finally, the density of states (DOS) at the Fermi level decreases with increasing pressure, due to the decrease of the contribution of B 2-p states.

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Section: Electronic and Bonding Properties Under Pressurementioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

First-principles calculations of the structural, elastic, vibrational and electronic properties of YB6 compound under pressure

et al. 2019

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“…Hence, we can conclude that the vibration time of surface atoms under strong electric field is not increased by the electric field, as calculated by ab-initio methods in Karahka and Kreuzer (2015) for ZnO samples. In fact, for LaB 6 , ab-initio calculations show an increase of less than 10% of the phonon frequency with a high pressure of about 10 GPa (Chao et al 2016). In APT the huge electric field induces a strain pressure of less than 10 GPa which can explain why we are not able to measure a phonon frequency shift under high electric field (Rigutti et al 2017).…”

Section: Discussionmentioning

confidence: 81%

THz driven field emission: energy and time-of-flight spectra of ions

Karam,

Houard,

Damarla

et al. 2023

New J. Phys.

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We present an experimental and numerical study of ion field evaporation from LaB6 nanotips using single-cycle terahertz (THz) transients and a static bias voltage. Varying the amplitude and phase of the THz pulses and the value of the bias, we explore the THz-induced reshaping of the ions energy and their time-of-flight spectra. These results prove that short THz transient of about 1 ps can induce ionization and emission of ions from LaB6 samples by a field effect: the THz transient acts as an ultra-short electrical pulse. Moreover, comparing numerical and experimental results, we prove that the response time of surface atoms to the THz transient is shorter than 1 ps, corresponding to the vibration times of acoustic phonons in LaB6.

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“…Therefore, with the expectation to reduce the emission of greenhouse gas, the utilization of new NIR-shielding material in green building areas is indispensable. Some corresponding materials have attracted a lot of attention such as vanadium dioxide (VO 2 ), [12,13] rare-earth hexaboride nanoparticles (RB 6 ), [14,15] tin-doped indium oxide (ITO), [16,17] and hexagonal tungsten bronze (HTB). [18][19][20][21][22][23][24][25] However, VO 2 shows poor transmittance (30%) [13] in the visible light range.…”

Section: Introductionmentioning

confidence: 99%

The first principles investigation on Li or Sn codoped hexagonal tungsten bronzes as the near-infrared shielding material

Zhou¹,

Gao²,

Liu³

et al. 2022

Chinese Phys. B

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The 52% energy of the solar radiation is contributed by near-infrared radiation (NIR,780~2500 nm). Therefore, the material design for the energy-saving smart window, which can effectively shield NIR and has acceptable visible transmittance, is vital to save the energy consumed on the temperature control system. It is important to find a non-toxic stable material with excellent NIR-shielding ability and acceptable visible transmittance. The systematic first-principles study on LixSn y WO3 (x=0, 0.33, 0.66, and y=0, 0.33) exhibits that the chemical stability is a positive correlation with the doping concentration. After doping, the Fermi-energy upshift into the conduction band, and the material shows metal-like characteristics. Therefore, these structures LixSn y WO3 (except the structure with x=0.33 y=0) show pronounced improvement of NIR shielding ability. Our results indicate that when x=0 and y=0.33, the material exhibits the strongest NIR-shielding ability, satisfying chemical stability, wide NIR-shielding range (780~2500 nm), and acceptable visible transmittance. This work provides a good choice for experimental study on NIR shielding material for the energy-saving window.

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First-principles study on the electronic structure, phonons and optical properties of LaB6 under high-pressure

Cited by 21 publications

References 30 publications

First-principles calculations of the structural, elastic, vibrational and electronic properties of YB6 compound under pressure

First-principles calculations of the structural, elastic, vibrational and electronic properties of YB6 compound under pressure

THz driven field emission: energy and time-of-flight spectra of ions

The first principles investigation on Li or Sn codoped hexagonal tungsten bronzes as the near-infrared shielding material

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