2020
DOI: 10.1016/j.ssc.2020.113936
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The substitution effects on electronic structure of Ba2MgWO6 double perovskite oxide

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Cited by 7 publications
(4 citation statements)
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“…The p-d bandgap (E g ) of 2.80 eV, calculated here within the LDA approach, is lower than the experimental one (3.45 eV). It is worth recalling that underestimated E g values were also reported for this system in the recent DFT + U studies 25 , 26 , whereas the hybrid DFT calculations yielded generally overestimated Eg for double perovskite oxides 27 . However, the calculation of the BMW bandgap was not the main goal of this research.…”
Section: Resultssupporting
confidence: 51%
“…The p-d bandgap (E g ) of 2.80 eV, calculated here within the LDA approach, is lower than the experimental one (3.45 eV). It is worth recalling that underestimated E g values were also reported for this system in the recent DFT + U studies 25 , 26 , whereas the hybrid DFT calculations yielded generally overestimated Eg for double perovskite oxides 27 . However, the calculation of the BMW bandgap was not the main goal of this research.…”
Section: Resultssupporting
confidence: 51%
“…The p-d bandgap (E g ) of 2.80 eV, calculated here within the LDA approach, is lower than the experimental one (3.45 eV). It is worth recalling that underestimated E g values were also reported for this system in the recent DFT+U studies 25,26 , whereas the hybrid DFT calculations yielded generally overestimated Eg for double perovskite oxides 27 . However, the calculation of the BMW bandgap was not a main goal of this research.…”
Section: Resultssupporting
confidence: 52%
“…Such materials are studied as potential phosphors for up-conversion, 12 displays, 13 and luminescent thermometers. [14][15][16][17][18][19] In particular, barium magnesium tungstate with the formula Ba 2 MgWO 6 , abbreviated as BMW, has been studied extensively 18,[20][21][22][23][24][25][26][27][28][29] due to its high symmetry confirmed by the Goldschmidt tolerance factor (1) being very close to 1.…”
Section: Introductionmentioning
confidence: 99%
“…In particular, barium magnesium tungstate with the formula Ba 2 MgWO 6 , abbreviated as BMW, has been studied extensively 18,20–29 due to its high symmetry confirmed by the Goldschmidt tolerance factor (1) being very close to 1.where r A , r B , r B′ and r O are ionic radii of Ba 2+ , Mg 2+ , W 6+ , and O 2− respectively.…”
Section: Introductionmentioning
confidence: 99%