DFT calculation of thermo-elastic properties and phonon dispersions for Terbium monopnictides TbN and TbP in rock salt structure

Amari, S.; Bendaoud, H.

doi:10.1016/j.cocom.2021.e00596

Cited by 3 publications

(1 citation statement)

References 32 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The theoretical calculation based on crystalline structure of FA was performed by Cambridge Sequential Total Energy Package (CASTEP) program [16], which belonging to a part of the Materials Studio package from Accelrys. For this calculation, two different exchange-related functional energy were applied, which were GGA-PBE [17] and GGA-PW91 [18]. The relevant parameter configuration in the calculation process was as follows: The quality of energy calculations was ultra-fine, with the plane-wave cut-off energy set at 830 eV.…”

Section: Theoretical Calculationsmentioning

confidence: 99%

Theory and experiment on the terahertz vibrational spectrum of ferulic acid

Chang,

Liang,

Wei

et al. 2024

J. Opt. Soc. Am. B

View full text Add to dashboard Cite

Ferulic acid (FA, C10H10O4), a type of hydroxycinnamic acid derivative, has beneficial pharmacological effects and biological activities and is known for its high application value in medicine, health care, and cosmetic products. The vibration spectrum of FA ranging from 0.3 THz to 2.0 THz has been investigated by terahertz time-domain spectroscopy. The characteristic absorption peaks located at 0.937, 1.159, 1.464, 1.694, and 1.910 THz are obtained experimentally. To understand the origin of the characteristic absorption peaks of FA, density functional theory calculations based on isolated molecule and crystalline structure are separately performed to differentiate the intramolecular and intermolecular vibrational modes. Combined analysis of the experimental and theoretical results informs that the characteristic absorption peak at 1.464 THz comes from intramolecular interaction, and the ones at 0.937, 1.159, 1.694, and 1.910 THz originate from intermolecular collective vibrational modes.

show abstract

Section: Theoretical Calculationsmentioning

confidence: 99%

Theory and experiment on the terahertz vibrational spectrum of ferulic acid

Chang,

Liang,

Wei

et al. 2024

J. Opt. Soc. Am. B

View full text Add to dashboard Cite

show abstract

Structural phase transition, elastic constants and thermodynamic properties of TmAs: A DFT study

Amari

Daoud

2022

Computational Condensed Matter

View full text Add to dashboard Cite

Theory and experiment on terahertz vibrational spectrum of ferulic acid

Chang

Liang

Wei

et al. 2022

Preprint

View full text Add to dashboard Cite

Ferulic acid (FA, C10H10O4), a type of hydroxycinnamic acid derivatives, has beneficial pharmacological effects and biological activities, and known for its high application value in medicine, health care and cosmetic products. The vibration spectrum of FA ranging from 0.3 THz to 2.0 THz has been investigated by terahertz time-domain spectroscopy (THz-TDS). The characteristic absorption peaks located at 0.937, 1.159, 1.464, 1.694 and 1.910 THz are obtained experimentally. To understand the origin of the characteristic absorption peaks of FA, density functional theory (DFT) calculations based on both isolated molecule and crystalline structure are performed. Combined analysis of the experimental and theoretical results informs that the characteristic absorption peak at 1.464 THz comes from intra-molecular interaction, and the ones at 0.937, 1.159, 1.694, and 1.910 THz originate from inter-molecular collective vibrational modes.

show abstract

DFT calculation of thermo-elastic properties and phonon dispersions for Terbium monopnictides TbN and TbP in rock salt structure

Cited by 3 publications

References 32 publications

Theory and experiment on the terahertz vibrational spectrum of ferulic acid

Theory and experiment on the terahertz vibrational spectrum of ferulic acid

Structural phase transition, elastic constants and thermodynamic properties of TmAs: A DFT study

Theory and experiment on terahertz vibrational spectrum of ferulic acid

Contact Info

Product

Resources

About