Electronic and optical properties of rare earth trifluorides RF3 (R=La, Ce, Pr, Nd, Gd and Dy)

Saini, Sapan Mohan; Nautiyal, Tashi; Auluck, S.

doi:10.1016/j.matchemphys.2011.04.024

Cited by 13 publications

(11 citation statements)

References 28 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…(1) and (2) for KCl, KI, and RbI agree well within estimated errors (table IV). It follows from a comparison of φ e values for various alkali halides that the work function decreases from Na to Cs and from F to I.…”

Section: Resultssupporting

confidence: 77%

“…1) by the equation [1] for positive ions or [2] for negative ions. Here  s H is the enthalpy of МХ sublimation, Δ des H° is the enthalpy of ion desorption from crystal in the form of М 2 Х + or МХ 2 -ions; Δ r H°(I), Δ r H°(II), Δ r H°(III), Δ r H°(IV) and Δ r H°(V) are the enthalpies of following reactions The enthalpies Δ s H°, Δ r H°(I), Δ r H°(II) and Δ r H°(III) were taken from (11).…”

Section: Experimental and Calculation Methodsmentioning

confidence: 99%

See 1 more Smart Citation

Alkali Halide Work Function Determination by Knudsen Effusion Mass Spectrometry

et al. 2013

View full text Add to dashboard Cite

show abstract

Section: Resultssupporting

confidence: 77%

Section: Experimental and Calculation Methodsmentioning

confidence: 99%

Alkali Halide Work Function Determination by Knudsen Effusion Mass Spectrometry

et al. 2013

View full text Add to dashboard Cite

show abstract

“…Though we performed spin polarised calculations for various exchange correlation schemes, viz., Local Spin Density Approximation (LSDA), PBE and (LSDA + U) on DyPdBi, the DoS histograms are analyzed for LSDA and (LSDA + U) [12,33,34,35,36,37,38,39] alone as these methods are known to be rather efficient for many of the rare-earth compounds. , drawn for spin-down states, it can be inferred that the total DoS at the Fermi energy level is almost all due to dysprosium and has increased from 26 states/eV to 30 states/eV.…”

Section: Density Of States (Dos)mentioning

confidence: 99%

“…The value of the Hubbard potential for dysprosium is based upon the literature [31] with U=0.49 Ryd and J=0.05 Ryd. Coulomb-corrected local spin density approximation (LSDA + U) was applied, as this method, introduced by Anisimov, et al [32], is found to be very efficient for several rare-earth compounds [33,34,35,36,37,38,39].…”

Section: Computational Detailsmentioning

confidence: 99%

Band structure and transport studies of half Heusler compound DyPdBi: An efficient thermoelectric material

et al. 2016

View full text Add to dashboard Cite

The discovery of Heusler alloys has revolutionized the research field of intermetallics due to the ease with which one can derive potential candidates for multifunctional applications. During recent years, many half Heusler alloys have been investigated for their thermoelectric properties. The f electron based rare earth ternary half Heusler compound DyPdBi has its f energy levels located close to the Fermi energy level. Other research efforts have emphasized that such materials have good thermoelectric capabilities. We have explored using first principles the electronic band structure of DyPdBi by use of different exchange correlation potentials in the density functional theoretical framework. Transport coefficients that arise in the study of thermoelectric properties of DyPdBi have been calculated and illustrate its potential as an efficient thermoelectric material. Both the theoretically estimated Seebeck coefficient and the power factor agree well with the available experimental results. Our calculations illustrate that it is essential to include spin-orbit coupling in these models of f electron half Heusler materials.

show abstract

“…30,31 Meanwhile, PrF 3 (PF) has good ionic conductivity at both room temperature and high temperature. 32 Li et al coated PrF 3 on the surface of LiNi 0.8 Co 0.1 Mn 0.1 O 2 and found that the PrF 3 coating could improve its cycling performance by inhibiting the dissolution of transition metals and the destruction of the layered structure. The sample with 1 wt % PrF 3 coating has 86.3% capacity retention rate after 100 cycles at 1C in the voltage range of 2.8−4.3 V, while the sample without coating has only 73.8% capacity retention rate.…”

Section: Introductionmentioning

confidence: 99%

PrF₃ Nanocoatings for Stabilizing Spinel LiNi_0.5Mn_1.5O₄ Cathodes

Chen

Dai

et al. 2022

ACS Appl. Nano Mater.

View full text Add to dashboard Cite

LiNi0.5Mn1.5O4 (LNMO) has broad application prospects due to its high discharge platform and low cost. However, the side reactions of the electrolyte during high-temperature and high-voltage cycling severely limit its commercial development. In this study, PrF3 nanocoatings were constructed by wet chemistry to stabilize the surface of LNMO electrodes to solve such problems. The electrochemical test results show that the PrF3 nanocoating can effectively improve the electrochemical performance of the LNMO electrode, especially at high temperature. In the voltage range of 3.5–4.9 V, the 1 wt % PrF3-coated electrode exhibited a capacity retention of 91.4% after 100 cycles at a rate of 0.2C and 55 °C, while the pristine LNMO electrode could not release its capacity after 91 cycles. At a rate of 10C, the discharge capacity of pristine LNMO was only 48.2 mAh g–1, while that of LNMO-PF1 was 88.9 mAh g–1. The characterization of the samples before and after coating further indicates that the PrF3 nanocoating can stabilize the LNMO electrode surface, inhibit its side reactions with the electrolyte, enhance the structural stability, and improve the lithium ion diffusion kinetics. Our study provides an effective way to stabilize the energy density and cycling performance of LNMO at high temperature and high voltage and provides an idea for the protection strategy of high-energy-density lithium batteries working at high voltage.

show abstract

Electronic and optical properties of rare earth trifluorides RF3 (R=La, Ce, Pr, Nd, Gd and Dy)

Cited by 13 publications

References 28 publications

Alkali Halide Work Function Determination by Knudsen Effusion Mass Spectrometry

Alkali Halide Work Function Determination by Knudsen Effusion Mass Spectrometry

Band structure and transport studies of half Heusler compound DyPdBi: An efficient thermoelectric material

PrF₃ Nanocoatings for Stabilizing Spinel LiNi_0.5Mn_1.5O₄ Cathodes

Contact Info

Product

Resources

About

Electronic and optical properties of rare earth trifluorides RF3 (R=La, Ce, Pr, Nd, Gd and Dy)

Cited by 13 publications

References 28 publications

Alkali Halide Work Function Determination by Knudsen Effusion Mass Spectrometry

Alkali Halide Work Function Determination by Knudsen Effusion Mass Spectrometry

Band structure and transport studies of half Heusler compound DyPdBi: An efficient thermoelectric material

PrF3 Nanocoatings for Stabilizing Spinel LiNi0.5Mn1.5O4 Cathodes

Contact Info

Product

Resources

About

PrF₃ Nanocoatings for Stabilizing Spinel LiNi_0.5Mn_1.5O₄ Cathodes