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  • Several first-principles calculations of positron-annihilation characteristics in solids have added gradient corrections to the local-density approximation within the theory by Arponen and Pajanne [Ann. Phys. (NY) 121, 343 (1979)] since this theory systematically overestimates the annihilation rates. As a further remedy, we propose to use gradient corrections for other local-density approximation schemes based on perturbed hypernetted chain and on quantum Monte Carlo results. Our calculations for various metals and semiconductors show that the proposed schemes generally improve the positron lifetimes when they are confronted with experiment. We also compare the resulting positron affinities in solids with data from slow-positron measurements.
  • Several first-principles calculations of positron-annihilation characteristics in solids have added gradient corrections to the local-density approximation within the theory by Arponen and Pajanne [Ann. Phys. (NY) 121, 343 (1979)] since this theory systematically overestimates the annihilation rates. As a further remedy, we propose to use gradient corrections for other local-density approximation schemes based on perturbed hypernetted chain and on quantum Monte Carlo results. Our calculations for various metals and semiconductors show that the proposed schemes generally improve the positron lifetimes when they are confronted with experiment. We also compare the resulting positron affinities in solids with data from slow-positron measurements. (en)
Title
  • Improved generalized gradient approximation for positron states in solids
  • Improved generalized gradient approximation for positron states in solids (en)
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  • Improved generalized gradient approximation for positron states in solids
  • Improved generalized gradient approximation for positron states in solids (en)
skos:notation
  • RIV/00216208:11320/14:10288312!RIV15-MSM-11320___
http://linked.open...avai/riv/aktivita
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  • I
http://linked.open...iv/cisloPeriodika
  • 15
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  • 20964
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  • RIV/00216208:11320/14:10288312
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  • surfaces; ground-state; momentum density; lifetime measurements; 1st-principles calculation; annihilation characteristics; electronic-structure; work function; rare-gas solids; density-functional formalism (en)
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  • US - Spojené státy americké
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  • [4060D00DFA66]
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  • Physical Review B - Condensed Matter and Materials Physics
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  • 89
http://linked.open...iv/tvurceVysledku
  • Kuriplach, Jan
  • Barbiellini, Bernardo
http://linked.open...ain/vavai/riv/wos
  • 000334119600001
issn
  • 1098-0121
number of pages
http://bibframe.org/vocab/doi
  • 10.1103/PhysRevB.89.155111
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  • 11320
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