Interpretation of excitation spectrum of 1T-TiSe2 in the time-dependent density functional theory framework

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Interpretation of excitation spectrum of 1T-TiSe2 in the time-dependent density functional theory framework. / Echeverry, J.P.; Chulkov, E.V.; Silkin, V.M.

в: Physical Review B-Condensed Matter, Том 113, № 1, 02.01.2026.

Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование

Author

Echeverry, J.P. ; Chulkov, E.V. ; Silkin, V.M. / Interpretation of excitation spectrum of 1T-TiSe2 in the time-dependent density functional theory framework. в: Physical Review B-Condensed Matter. 2026 ; Том 113, № 1.

BibTeX

@article{4f40bde0485a4942855c6f8c11be572f,

title = "Interpretation of excitation spectrum of 1T-TiSe2 in the time-dependent density functional theory framework",

abstract = "We present a first-principles characterization of the excitation spectra of the representative transition metal dichalcogenide compound, 1T-TiSe2, realized in the time-dependent density functional theory (TDDFT) framework. We discuss the origin and physical nature of different collective electronic excitations present in the spectra in the energy region below 30 eV in terms of interband transitions. We have found three kinds of electronic modes in agreement with experimental findings obtained in electron energy-loss spectroscopy and ellipsometry experiments. For the small in-plane momenta, these three modes interpreted as bulk σ + π, π, and interband plasmons are characterized by energies of 19.9, 6.7, and 2.3 eV, respectively. Along the out-of-plane axis, the energy of the bulk σ + π plasmon is 20.6 eV. The π plasmon is found at energies around 10 eV. We follow the dispersion of all these modes over an extended momentum range. Our calculations confirm the absence of the interband plasmon along the out-of-plane direction in the lower-energy part. {\textcopyright} 2026 American Physical Society",

keywords = "Electron energy loss spectroscopy, Electron scattering, Energy dissipation, Plasmons, Titanium compounds, Electronic excitation, Energy, Excitation spectrum, First principles, Interband, Physical nature, Spectra's, Time dependent density functional theory, Transition metal dichalcogenides (TMD), π-Plasmon, Density functional theory",

author = "J.P. Echeverry and E.V. Chulkov and V.M. Silkin",

note = "Export Date: 29 March 2026; Cited By: 0",

year = "2026",

month = jan,

day = "2",

doi = "10.1103/s734-b6sc",

language = "Английский",

volume = "113",

journal = "Physical Review B-Condensed Matter",

issn = "1098-0121",

publisher = "American Physical Society",

number = "1",

}

RIS

TY - JOUR

T1 - Interpretation of excitation spectrum of 1T-TiSe2 in the time-dependent density functional theory framework

AU - Echeverry, J.P.

AU - Chulkov, E.V.

AU - Silkin, V.M.

N1 - Export Date: 29 March 2026; Cited By: 0

PY - 2026/1/2

Y1 - 2026/1/2

N2 - We present a first-principles characterization of the excitation spectra of the representative transition metal dichalcogenide compound, 1T-TiSe2, realized in the time-dependent density functional theory (TDDFT) framework. We discuss the origin and physical nature of different collective electronic excitations present in the spectra in the energy region below 30 eV in terms of interband transitions. We have found three kinds of electronic modes in agreement with experimental findings obtained in electron energy-loss spectroscopy and ellipsometry experiments. For the small in-plane momenta, these three modes interpreted as bulk σ + π, π, and interband plasmons are characterized by energies of 19.9, 6.7, and 2.3 eV, respectively. Along the out-of-plane axis, the energy of the bulk σ + π plasmon is 20.6 eV. The π plasmon is found at energies around 10 eV. We follow the dispersion of all these modes over an extended momentum range. Our calculations confirm the absence of the interband plasmon along the out-of-plane direction in the lower-energy part. © 2026 American Physical Society

AB - We present a first-principles characterization of the excitation spectra of the representative transition metal dichalcogenide compound, 1T-TiSe2, realized in the time-dependent density functional theory (TDDFT) framework. We discuss the origin and physical nature of different collective electronic excitations present in the spectra in the energy region below 30 eV in terms of interband transitions. We have found three kinds of electronic modes in agreement with experimental findings obtained in electron energy-loss spectroscopy and ellipsometry experiments. For the small in-plane momenta, these three modes interpreted as bulk σ + π, π, and interband plasmons are characterized by energies of 19.9, 6.7, and 2.3 eV, respectively. Along the out-of-plane axis, the energy of the bulk σ + π plasmon is 20.6 eV. The π plasmon is found at energies around 10 eV. We follow the dispersion of all these modes over an extended momentum range. Our calculations confirm the absence of the interband plasmon along the out-of-plane direction in the lower-energy part. © 2026 American Physical Society

KW - Electron energy loss spectroscopy

KW - Electron scattering

KW - Energy dissipation

KW - Plasmons

KW - Titanium compounds

KW - Electronic excitation

KW - Energy

KW - Excitation spectrum

KW - First principles

KW - Interband

KW - Physical nature

KW - Spectra's

KW - Time dependent density functional theory

KW - Transition metal dichalcogenides (TMD)

KW - π-Plasmon

KW - Density functional theory

UR - https://www.mendeley.com/catalogue/3576f763-6b29-38d7-844b-129a6c929705/

U2 - 10.1103/s734-b6sc

DO - 10.1103/s734-b6sc

M3 - статья

VL - 113

JO - Physical Review B-Condensed Matter

JF - Physical Review B-Condensed Matter

SN - 1098-0121

IS - 1

ER -

ID: 151900938