2005
DOI: 10.1103/physrevb.72.134110
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Electronic structure calculations of an oxygen vacancy inKH2PO4

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Cited by 60 publications
(39 citation statements)
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“…From this study, we conclude that a non-negligible density of SLGs exist in both materials, or are rapidly created in the course of interaction. This observation is consistent with first principles DFT calculations showing that oxygen or hydrogen vacancies induce SLG [10,11]. A schematic illustration of the according band structure and of the two excitation-relaxation processes is provided by Fig.…”
Section: Resultssupporting
confidence: 88%
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“…From this study, we conclude that a non-negligible density of SLGs exist in both materials, or are rapidly created in the course of interaction. This observation is consistent with first principles DFT calculations showing that oxygen or hydrogen vacancies induce SLG [10,11]. A schematic illustration of the according band structure and of the two excitation-relaxation processes is provided by Fig.…”
Section: Resultssupporting
confidence: 88%
“…This second process is intensity and isotope-dependent and may only need one photon to promote electrons from the states close to the CB. Here, the thermalized electrons and holes move independently of each other and both the electrons and holes can be stabilized in a variety of positive and negative traps [10,11,16] [7]. It is worth noting that the latter reaction can take place only when the crystalline lattice is relaxed, i.e.…”
Section: Resultsmentioning
confidence: 99%
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“…The existence of point defects on the other hand increases the randomness of the crystal. So in some parts of area, the point defects stay close together and the concentration in this area is in an order of 10 −2 [24], which is quite higher than the average concentration. First principle calculation for hydrogen point defects in KDP has found that the band gap for the neutral interstitial H and positive charged H vacancy are greatly reduced to 2.6 and 2.5eV [13,14], which is smaller than photon energy of 355nm laser.…”
Section: Resultsmentioning
confidence: 98%
“…First, one can consider point defects, corresponding to hydrogen or oxygen atoms as interstitial atoms or vacancies in the crystalline lattice. [10][11][12] These can be associated with (PO 3 ) −13 or (HPO 4 ) − groups. 8,9,14 Since simple considerations based on heat transfer 5,15 have demonstrated that the precursor defect size ranges between roughly 10 nm and 100 nm in order to produce a sufficiently high temperature, only a cluster of point defects can satisfy the precursor defect size requirement.…”
Section: Introductionmentioning
confidence: 98%