First-principles calculation of positron lifetimes in solids

Sterne, P. A.; Kaiser, Jan

doi:10.1103/physrevb.43.13892

Cited by 72 publications

(30 citation statements)

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“…The parameters for these interactions are obtained from many-body calculations [27,28] and are independent of measured positron lifetimes, so the method truly constitutes a parameter-free first-principles approach for calculating positron lifetimes. These lifetime calculations have been very successful in reproducing well established bulk lifetimes for many elemental metals [25,26,29], as well as vacancy lifetimes in metals, semiconductors [26] and oxides [30].…”

Section: Vacancies In Plutonium Studied By Positron Annihilationmentioning

confidence: 99%

“…Each radioactive decay creates a few thousand Frenkel pairs, but the majority of these recombine rapidly, leaving a smaller fraction of uncompensated vacancies and interstitials that can diffuse and interact with other point and extended defects in the lattice. Theoretical calculations of positron lifetimes are based on first-principles electronic structure methods [24,25,26] The electron-electron and electron-positron interactions are all treated within the local density approximation, as is the enhancement of the positron annihilation rate due to the mutual attraction of the electron and positron. The parameters for these interactions are obtained from many-body calculations [27,28] and are independent of measured positron lifetimes, so the method truly constitutes a parameter-free first-principles approach for calculating positron lifetimes.…”

Section: Vacancies In Plutonium Studied By Positron Annihilationmentioning

confidence: 99%

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Electronic structure calculations of vacancies and their influence on materials properties

Sterne

Howell

1998

Computational Materials Science

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August 1997This is a preprint of a paper intended for publication in a journal or proceedings. Since changes may be made before publication, this preprint is made available with the understanding that it will not be cited or reproduced without the permission of the author. PREPRINTThis paper was prepared for submittal to the DISCLAIMER This document was prepared as an account of work sponsored by an agency of the United States Government. Neither the United States Government nor the University of California nor any of their employees, makes any warranty, express or implied, or assumes any legal liability or responsibility for the accuracy, completeness, or usefulness of any information, apparatus, product, or process disclosed, or represents that its use would not infringe privately owned rights. Reference herein to any specific commercial product, process, or service by trade name, trademark, manufacturer, or otherwise, does not necessarily constitute or imply its endorsement, recommendation, or favoring by the United States Government or the University of California. The views and opinions of authors expressed herein do not necessarily state or reflect those of the United States Government or the University of California, and shall not be used for advertising or product endorsement purposes.

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Section: Vacancies In Plutonium Studied By Positron Annihilationmentioning

confidence: 99%

Section: Vacancies In Plutonium Studied By Positron Annihilationmentioning

confidence: 99%

Electronic structure calculations of vacancies and their influence on materials properties

Sterne

Howell

1998

Computational Materials Science

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“…The linear-muffin-tin orbital (LMTO) method (Andersen, 1975) is another all-electron method which has been widely used in the positron community, in both defect identification and Fermiology applications [for bulk studies see, e.g., Singh and Jarlborg (1985), Jarlborg and Singh (1987), Sterne and Kaiser (1991), and Barbiellini, Dugdale, and Jarlborg (2003)]. Positrons localized at vacancies have been studied (Puska et al, 1989Alatalo, Puska, and Nieminen, 1993;Plazaola, Seitsonen, and Puska, 1994;Korhonen, Puska, and Nieminen, 1996;Barbiellini et al, 1997), also using the LMTO Green's function method (Puska et al, 1986).…”

Section: F Numerical Approaches For Self-consistent Calculationsmentioning

confidence: 99%

Defect identification in semiconductors with positron annihilation: Experiment and theory

2013

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Positron annihilation spectroscopy is particularly suitable for studying vacancy-type defects in semiconductors. Combining state-of-the-art experimental and theoretical methods allows for detailed identification of the defects and their chemical surroundings. Also charge states and defect levels in the band gap are accessible. In this review the main experimental and theoretical analysis techniques are described. The usage of these methods is illustrated through examples in technologically important elemental and compound semiconductors. Future challenges include the analysis of noncrystalline materials and of transient defect-related phenomena.

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“…One has tried to correct this deficiency by omitting the electron-positron correlation ͑en-hancement͒ when calculating the annihilation with core electrons. 11,12 In the case of semiconductors one can argue that the positron screening by valence electrons is, due to the band gap, weaker than in an electron gas. This idea has been successfully used in a semiempirical approach, which accounts for the reduced screening ability by using the ͑finite͒ high-frequency dielectric constant as a parameter.…”

Section: Introductionmentioning

confidence: 99%

Calculation of positron states and annihilation in solids: A density-gradient-correction scheme

et al. 1996

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The generalized gradient correction method for positron-electron correlation effects in solids ͓B. Barbiellini et al., Phys. Rev. B 51, 7341 ͑1995͔͒ is applied in several test cases. The positron lifetime, energetics, and momentum distribution of the annihilating electron-positron pairs are considered. The comparison with experiments shows systematic improvement in the predictive power of the theory compared to the local-density approximation results for positron states and annihilation characteristics. ͓S0163-1829͑96͒03824-6͔

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First-principles calculation of positron lifetimes in solids

Cited by 72 publications

References 19 publications

Electronic structure calculations of vacancies and their influence on materials properties

Electronic structure calculations of vacancies and their influence on materials properties

Defect identification in semiconductors with positron annihilation: Experiment and theory

Calculation of positron states and annihilation in solids: A density-gradient-correction scheme

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