2001
DOI: 10.1016/s0022-3697(00)00259-6
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STH centers in LiF and NaH crystals: ab initio calculations

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Cited by 19 publications
(10 citation statements)
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“…Exciton band E X , F band E F , E X À E F and hE X À E F i for twelve alkali halides have been reported by Malghani and Smith [32], and for LiH and LiF by Shalabi et al [33]. The dependence of Glasner-Tompkins relation on the dopant cation and surface coordination number of MgO, KCl and AgBr has been reported by Shalabi et al [17][18][19][20]. However no attempts have been made to clarify the dependence of Glasner-Tompkins relation on the coordination number of AgBr surface sites containing type II F B (I):Tl + centers.…”
Section: The Glasner-tompkins Relationmentioning
confidence: 80%
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“…Exciton band E X , F band E F , E X À E F and hE X À E F i for twelve alkali halides have been reported by Malghani and Smith [32], and for LiH and LiF by Shalabi et al [33]. The dependence of Glasner-Tompkins relation on the dopant cation and surface coordination number of MgO, KCl and AgBr has been reported by Shalabi et al [17][18][19][20]. However no attempts have been made to clarify the dependence of Glasner-Tompkins relation on the coordination number of AgBr surface sites containing type II F B (I):Tl + centers.…”
Section: The Glasner-tompkins Relationmentioning
confidence: 80%
“…To simulate the AgBr crystal bulk, we follow a procedure previously reported for LiH [17], LiF and NaH [18], MgO [19] and AgBr [20]. A finite AgBr crystal of 288 point charges was first constructed.…”
Section: Bulk Simulationmentioning
confidence: 99%
“…There are several methods that can be employed to simulate crystals, using either finite or infinite systems [14][15][16][17][18][19]. In the case of finite systems, only local portions of the crystal are considered.…”
Section: Crystal Simulationmentioning
confidence: 99%
“…To simulate the ionic crystal bulk, we follow a procedure previously reported for LiH, [20] LiF and NaH, [21] and MgO [22]. A finite ionic crystal of 288 point charges was first constructed.…”
Section: Bulk Simulationmentioning
confidence: 99%
“…This model, in its simplest form, explains the fundamental optical absorption EX as the transfer of an electron from a negative ion to a neighboring positive ion both placed adjacent to the defect site. It seems likely that all color centers have perturbed excitons formed nearby [20][21][22]. We have therefore calculated E X as the change in Coulomb energy associated with the transfer of an electron from a halide anion to a potassium cation, both placed adjacent to the F A center, and we calculate E F A as the energy difference between the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO).…”
Section: Glasner-tompkins Relationmentioning
confidence: 99%