Spin-density study of the silicon divacancy

Pesola, M.; Boehm, J. von; Pöykkö, S.; Nieminen, Risto M.

doi:10.1103/physrevb.58.1106

Cited by 42 publications

(44 citation statements)

References 19 publications

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“…This indicates the appearance of the Jahn-Teller effect. From the energy point of view, the total energy of the silicon crystal with LP divacancy defect is only by 3 meV lower than that with RB divacancy defect, in accord with the reports by Pesola et al [10] and Makhov et al [26]. Therefore, the small energy difference shows that the two configurations could both exist in realistic conditions.…”

Section: Geometry Optimizationsupporting

confidence: 78%

“…It is well known that in crystalline silicon, a vacancy defect is a kind of important intrinsic point defect. * E-mail: shuyingzhong@163.com So far, lots of reports have been related with the mechanical and electronic properties of the vacancy defects in crystalline silicon, which mainly referred to the defects of monovacancy, divacancy and hexavacancy [8][9][10][11][12]. Generally, the simplest monovacancy plays a key role in self-diffusion and impurity diffusion.…”

Section: Introductionmentioning

confidence: 99%

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First-principle calculations of effective mass of silicon crystal with vacancy defects

Zhong

Lei

2016

Materials Science-Poland

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The energy band structures and electron (hole) effective masses of perfect crystalline silicon and silicon with various vacancy defects are investigated by using the plane-wave pseudopotential method based on density functional theory. Our results show that the effect of monovacancy and divacancy on the energy band structure of crystalline silicon is primarily reflected in producing the gap states and the local states in valence band maximum. It also causes breaking the symmetry of energy bands resulting from the Jahn-Teller effect, while only producing the gap states for the crystalline silicon with hexavacancy ring. However, vacancy point defects could not essentially affect the effective masses that are derived from the native energy bands of crystalline silicon, except for the production of defect states. Simultaneously, the Jahn-Teller distortions only affect the gap states and the local states in valence band maximum, but do not change the symmetry of conduction band minimum and the nonlocal states in valence band maximum, thus the symmetry of the effective masses. In addition, we study the electron (hole) effective masses for the gap states and the local states in valence band maximum.

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Section: Geometry Optimizationsupporting

confidence: 78%

Section: Introductionmentioning

confidence: 99%

First-principle calculations of effective mass of silicon crystal with vacancy defects

Zhong

Lei

2016

Materials Science-Poland

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“…However, improving the accuracy (see Ref. [20]) by increasing the supercell to 128 atom sites and using the G point we find that the latter configuration is by 0.1 eV more stable than the former one [21]. Thus, it is important to consider simultaneously the LV's of both configurations when analyzing the infrared (IR) absorption experiments.…”

Section: Vibrations Of the Interstitial Oxygen Pairs In Siliconmentioning

confidence: 99%

Vibrations of the Interstitial Oxygen Pairs in Silicon

Pesola

Boehm²,

Nieminen

1999

Phys. Rev. Lett.

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“…9,38 The removal of two adjacent atoms from Si 84 H 64 results in a cluster that has lower symmetry than the bulk. This structure has been optimized by the pseudopotential CPMD program, followed by refinement using the all-electron DGauss program.…”

Section: Structuresmentioning

confidence: 99%

Si-H clusters, defects, and hydrogenated silicon

2001

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All-electron density functional methods have been used to calculate the structures and energies of silicon/ hydrogen clusters with up to 148 atoms. Vibration frequencies are calculated for those clusters with less than 75 atoms. In addition to hydrogen-terminated clusters based on the structures of bulk Si, we study structures involving vacancies, divacancies, and additional H atoms. The results are compared with earlier work and provide vibration fingerprints that should aid the interpretation of measurements ͑such as infrared spectra͒ of hydrogenated crystalline and amorphous silicon.

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Spin-density study of the silicon divacancy

Cited by 42 publications

References 19 publications

First-principle calculations of effective mass of silicon crystal with vacancy defects

First-principle calculations of effective mass of silicon crystal with vacancy defects

Vibrations of the Interstitial Oxygen Pairs in Silicon

Si-H clusters, defects, and hydrogenated silicon

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