2021
DOI: 10.1016/j.mssp.2020.105447
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Density functional characterization of Bi-based photocatalysts: BiTaO4, Bi4Ta2O11 and Bi7Ta3O18

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Cited by 37 publications
(9 citation statements)
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“…As regards the Mulliken electronegativity (χ) of compound A a B b C c , it can be calculated according to the following equation: , χ­(A a B b C c ) = (χ­(A) a (B) b (C) c ) 1/( a + b + c ) , where χ­(A), χ­(B), and χ­(C) are the absolute electronegativity of the A atoms, B atoms, and C atoms, respectively; a , b , and c are the number of A atoms, B atoms, and C atoms in an A a B b C c compound. Based on the Mulliken definition, per atom’s absolute electronegativity is equal to the arithmetic mean of the atomic electron affinity ( A ) and the first ionization energy ( I ) .…”
Section: Resultsmentioning
confidence: 99%
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“…As regards the Mulliken electronegativity (χ) of compound A a B b C c , it can be calculated according to the following equation: , χ­(A a B b C c ) = (χ­(A) a (B) b (C) c ) 1/( a + b + c ) , where χ­(A), χ­(B), and χ­(C) are the absolute electronegativity of the A atoms, B atoms, and C atoms, respectively; a , b , and c are the number of A atoms, B atoms, and C atoms in an A a B b C c compound. Based on the Mulliken definition, per atom’s absolute electronegativity is equal to the arithmetic mean of the atomic electron affinity ( A ) and the first ionization energy ( I ) .…”
Section: Resultsmentioning
confidence: 99%
“…The band position and photoelectric thresholds for several compounds have been calculated. 44−47 As regards the Mulliken electronegativity (χ) of compound A a B b C c , it can be calculated according to the following equation: 48,49…”
Section: Resultsmentioning
confidence: 99%
“…The band position and photoelectric thresholds for several compounds have been calculated. 55,[67][68][69] As regards the Mulliken electronegativity (c) of compound A a -B b C c , it can be calculated according to the following eqn: 70,71 cðA a B b C c Þ ¼ ðcðAÞ a ðBÞ b ðCÞ c Þ 1 aþbþc , where c(A), c(B), and c(C) are the absolute electronegativity of the A atoms, B atoms, and C atoms, respectively; the a, b, c are the number of A atoms, B atoms, C atoms in an A a B b C c compound. Based on the Mulliken denition, per atom's absolute electronegativity is equal to the arithmetic mean of the atomic electron affinity (A) and the rst ionization energy (I).…”
Section: The Band Edge Potentialmentioning
confidence: 99%
“…As a prized technique in condensed-matter theory, rst-principles calculation has become one of the common research methods [29][30][31]. It can be used to predict the structures and other physical properties of materials under high pressure theoretically, which can provide guidance for the research under high pressure [31].…”
Section: Methodsmentioning
confidence: 99%