Single Crystals of the Isotypic Series BaLu2Ch4 (Ch = S, Se and Te) with CaFe2O4-Type Structure

Schurz, Christian M.; Schleid, Thomas

doi:10.3390/cryst1030078

Cited by 2 publications

(2 citation statements)

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“…As can be seen from the literature, the AB 2 O 4 -type compounds are very popular. However, the Oxygen (O) atoms in the AB 2 O 4 -type structures could be replaced with Sulphur (S) atoms belonging to chalcogens as O-atoms, and there are few studies in the literature about this structure (AB 2 S 4 ) [1,[12][13][14][15][16]. In this study, the ASc 2 S 4 (A=Ca, Sr) compounds, synthesized experimentally [17], are investigated using Density Functional Theory calculations.…”

Section: Introductionmentioning

confidence: 99%

Electronic and optical properties of ASc₂S₄ (A = Ca, Sr) compounds

Gençer¹

2021

Phys. Scr.

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This study investigates the ASc2S4 (A = Ca, Sr) compounds having an AB2O4-type structure of orthorhombic crystal nature. The calculated formation enthalpies reveal the thermodynamic stability of these compounds. In addition, the mechanical and dynamical stabilities are found as well. The detailed electronic properties are studied using Perdew-Burke-Ernzerhof functional within the Generalized Gradient Approximation (GGA-PBE) and DFT + U methods. The ASc2S4 compounds are found to be semiconductor due the electronic band structures. The band gaps are determined as 1.11 eV and 1.25 eV using the GGA-PBE method, and 1.54 eV and 1.64 eV using the DFT + U method for CaSc2S4 and SrSc2S4, respectively. The orbital contributions to the partial density of states are investigated in detail. Furthermore, the optical properties of these compounds are obtained using the Bethe-Salpeter Equation (BSE) to consider the electron-hole interactions. The optical properties of the ASc2S4 compounds such as refractive indexes, extinction coefficients, absorption coefficients and loss functions are determined. This study fills the gap in the literature concerning the compounds that have S atoms instead of O atoms in AB2O4, while also revealing the electronic and optical properties of ASc2S4 (A = Ca, Sr) compounds in detail.

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Section: Introductionmentioning

confidence: 99%

Electronic and optical properties of ASc₂S₄ (A = Ca, Sr) compounds

Gençer¹

2021

Phys. Scr.

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“…In the recent years, barium chalcogenides based materials have attracted great scientific and industrial interest due to their potential technological applications e.g. in microelectronics and magneto-optical devices [1][2][3][4][5][6][7][8][9][10]. Furthermore, due to their strong ionic character and metallization behaviour under high pressures [11,12] these compounds are promising candidates for various electrical and optical devices in the future [13,14].…”

Section: Introductionmentioning

confidence: 99%

Extreme pressure conditions of bas based materials: Detailed study of structural changes, band gap engineering, elastic constants and mechanical properties

Zagorac

Doll

et al. 2019

PAC

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A Density Functional Theory (DFT) study has been performed in order to investigate behaviour of barium sulfide (BaS) at high pressures, and relationship between computed properties, in great detail. Novel predicted and previously synthesized BaS modifications have been calculated using Local Density Approximations (LDA) and Generalized Gradient Approximation (GGA) functionals. In particular, a detailed investigation of structural changes and its corresponding volume effect up to 100GPa, with gradual pressure increase, has been performed from the first principles. Band gap engineering of the experimentally observed BaS phases at high pressures has been simulated and structure-property relationship is investigated. For each of the predicted and experimentally observed BaS structures, elastic constants and mechanical properties under compression have been investigated (e.g. ductility/brittleness, hardness, anisotropy). This study offers a new perspective of barium sulphide as a high pressure material with application in ceramics, optical and electrical technologies. [Project of the Serbian Ministry of Education, Science and Technological Development, Grant no. 45012]

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Single Crystals of the Isotypic Series BaLu2Ch4 (Ch = S, Se and Te) with CaFe2O4-Type Structure

Cited by 2 publications

References 28 publications

Electronic and optical properties of ASc₂S₄ (A = Ca, Sr) compounds

Electronic and optical properties of ASc₂S₄ (A = Ca, Sr) compounds

Extreme pressure conditions of bas based materials: Detailed study of structural changes, band gap engineering, elastic constants and mechanical properties

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Single Crystals of the Isotypic Series BaLu2Ch4 (Ch = S, Se and Te) with CaFe2O4-Type Structure

Cited by 2 publications

References 28 publications

Electronic and optical properties of ASc2S4 (A = Ca, Sr) compounds

Electronic and optical properties of ASc2S4 (A = Ca, Sr) compounds

Extreme pressure conditions of bas based materials: Detailed study of structural changes, band gap engineering, elastic constants and mechanical properties

Contact Info

Product

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Electronic and optical properties of ASc₂S₄ (A = Ca, Sr) compounds

Electronic and optical properties of ASc₂S₄ (A = Ca, Sr) compounds