XPS valence band spectra and theoretical calculations for investigations on thiogermanate and thiosilicate glasses

Foix, Dominique; Martínez, Hervé; Pradel, Annie; Ribes, M.; Gonbeau, Danielle

doi:10.1016/j.chemphys.2005.10.037

Cited by 24 publications

(20 citation statements)

References 35 publications

(36 reference statements)

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“…13.10 left). The EDOS for g-GeS 2 (s) bears some resemblance with the experimental valence spectrum obtained for g-GeS 2 (b) [86]. The main difference between the EDOS for g-GeS 2 (b) and g-GeS 2 (s) concerns the pseudogap around the Fermi level, where for g-GeS 2 (b) is deeper.…”

Section: Electronic Propertiesmentioning

confidence: 61%

Molecular Modeling of Glassy Surfaces

Ori

Massobrio

Bouzid

et al. 2015

Molecular Dynamics Simulations of Disordered Materials

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Progress in computational materials science has allowed the development of realistic models for a wide range of materials including both crystalline and glassy solids. In recent years, with the growing interest in nanoparticles and porous materials, more attention has been devoted to the design of realistic models of glassy surfaces and finely divided materials. The structural disorder in glassy surfaces, however, poses a major challenge which consists of describing such surfaces using computer simulations. In this paper, we show how atomic-scale simulations can be used to develop and investigate the properties of glassy surfaces. We illustrate how both first principles calculations and classical molecular mechanics can be used to follow the trajectory at finite temperature of these systems, and obtain statistical thermodynamic averages to compare against available experiments. Both glassy oxide (silica) and non-oxide (chalcogenide) surfaces are considered.

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Section: Electronic Propertiesmentioning

confidence: 61%

Molecular Modeling of Glassy Surfaces

Ori

Massobrio

Bouzid

et al. 2015

Molecular Dynamics Simulations of Disordered Materials

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“…Meanwhile, the calculations of total and partial densities of states significantly facilitate the interpretation of the experimental X-ray photoelectron spectra (XPS) which reflect the distribution of the total density of states in the valence band. In Figure 5 the XPS spectrum of glassy Na 2 GeS 3 taken from [8] and the spectrum of the calculated total density of states in the valence band of the crystal are shown in the same energy scale. The origin of the energy scale is put at the top of the valence band.…”

Section: Electronic Structure and The Nature Of Electronic Statesmentioning

confidence: 99%

“…The studies of the structure Figure 5. The spectrum of smoothed total density of states in the valence band of Na 2 GeS 3 crystal (1) and the XPS spectrum of Na 2 GeS 3 glass taken from [8] (2). of glassy sodium thiogermanate by vibrational spectroscopy [3] [4], give clear evidence that the glass preserves the structural and chemical short-range order characteristic for the crystal.…”

Section: Electronic Structure and The Nature Of Electronic Statesmentioning

confidence: 99%

“…In this paper, we report on the density functional theory (DFT) calculations of the energy band structure, total and partial local densities of states and the spatial distribution of the electron density for crystalline Na 2 GeS 3 . The calculated total density of electronic states of the crystal is compared with the experimental X-ray photoelectron spectrum (XPS) of Na 2 GeS 3 glass taken from [8].…”

Section: Introductionmentioning

confidence: 99%

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Electronic Structure of Sodium Thiogermanate

Блецкан¹,

Вакульчак²,

Кабацій³

2015

OJINM

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Ab initio calculations of the band structure, total and partial densities of states and the spatial distribution of the electron charge density of crystalline Na2GeS3 are performed in the framework of density functional theory in the local density approximation for an exchange-correlation potential. According to the calculation results, sodium thiogermanate is a direct-gap crystal with the top of the valence band and the bottom of the conduction band at the Γ point of the Brillouin zone. The calculated band gap is Eg = 2.51 eV. The nature of the components of the electronic states in different subbands of the valence band is determined. The calculated total density of states in the valence band of the crystal is compared with the known experimental X-ray photoelectron spectrum of Na2GeS3 glass. Based on the maps of the electron density distribution, the nature of the chemical bonds and high mobility of Na + ions in Na2GeS3 crystal is analyzed.

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“…На рис. 7. наведено рентгенівський фотоелектронний спектр (збудження випромінюванням Al K  з енергією h = 1486.6 еВ), взятий з роботи [21], і теоретично розрахований енергетичний розподіл повної густини станів для -SiS 2 .…”

Section: метод розрахункуunclassified

Electronic Structure of the Low and High Pressure Phases of Silicon Disulfide

Блецкан¹,

Вакульчак²,

Глухов³

2013

Sci.Herald.Uzh.Univ.Ser.Phys

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Методом функціонала густини виконані самоузгоджені розрахунки зонних спектрів, густин станів, просторового розподілу густини заряду валентних електронів -фази низького та -фази високого тисків SiS 2 . Для обох фаз виконаний симетрійний аналіз, який дозволив встановити симетрію хвильових функцій у ряді високосиметричних точок зони Брилюена та структури зонних зображень валентної зони. За результатами розрахунків зонних структур встановлено, що ромбічна -фаза SiS 2 є непрямозонним напівпровідником з шириною забороненої зони E gi = 2.44 еВ (перехід T 1 X 8 ), а -фаза -прямозонним з E gd = 2.95 еВ. Теоретично розрахований енергетичний розподіл повної густини станів у валентній зоні -фази SiS 2 якісно і кількісно передає основні експериментальні особливості рентгенівського фотоелектронного спектра (РФЕС).Ключові слова: дисульфід кремнію, поліморфізм, електронна структура, густина станів.

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XPS valence band spectra and theoretical calculations for investigations on thiogermanate and thiosilicate glasses

Cited by 24 publications

References 35 publications

Molecular Modeling of Glassy Surfaces

Molecular Modeling of Glassy Surfaces

Electronic Structure of Sodium Thiogermanate

Electronic Structure of the Low and High Pressure Phases of Silicon Disulfide

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