Empirical potential-based Si-Ge interatomic potential and its application to superlattice stability

T, Ito; Khor, K. E.; Sarma, S. Das

doi:10.1103/physrevb.40.9715

Cited by 57 publications

(21 citation statements)

References 39 publications

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“…III was estimated to be roughly 0.8 eV by empirical interatomic potential calculations. [22][23][24] Since this energy deficiency is close to the 0.94 eV energy difference between Confs. I and III estimated by the first-principles calculations, a large part of the energy difference must be due to the difference in the bond formation.…”

Section: Stable Atomic Configurationmentioning

confidence: 62%

Stable Microstructures on a GaAs(111)A Surface: the Smallest Unit for Epitaxial Growth

Taguchi¹,

Shiraishi²,

2000

Jpn. J. Appl. Phys.

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We investigated the stability of various microstructures constructed by several Ga and As adatoms on a GaAs(111)A surface by using first-principles calculations. We estimated the formation energies of the structures as a function of the chemical potential and found a very stable structure composed of one Ga adatom and three As adatoms. Investigations of the elemental growth process imply that this structure is the smallest unit able to initiate epitaxial growth on the GaAs(111)A surface. Based on the calculation results, we propose a growth mechanism for the (111)A surface, which is characterized by the formation of a stable structure and the subsequent coalescence of the structure. This mechanism qualitatively explains the observed differences in the properties of the growth islands on (111)A and (001) surfaces.

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Section: Stable Atomic Configurationmentioning

confidence: 62%

Stable Microstructures on a GaAs(111)A Surface: the Smallest Unit for Epitaxial Growth

Taguchi¹,

Shiraishi²,

2000

Jpn. J. Appl. Phys.

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“…We have calculated the bulk modulus by using the second derivative of the cohesive energy with respect to the atomic volume [20]. As shown in Fig.…”

Section: Resultsmentioning

confidence: 99%

Some physical properties of Si1-xGex solid solutions using pseudo-alloy atom model

Jivani¹

2005

Semicond. phys. quantum electron. optoelectron.

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Some electronic, thermodynamical and mechanical properties of Si 1-x Ge x solid solution with an arbitrary (atomic) concentration (x) are studied using the pseudo-alloy atom model. This work is based on the pseudopotential theory of covalent crystals and on the higher-order perturbation scheme with the application of our proposed model potential. We have used the latest local field correction function proposed by Sarkar et al. alongwith other four local-field correction functions of Hartree, Taylor, Utsumi et al. and Farid et al. to study Si-Ge system. The total energy of the Si 1-x Ge x solid solutions is investigated and compared with available experimental data. The calculated numerical values of the heat of solution for Si-Ge system are small and positive. The positive sign of the heat of solution predicts that, at low temperatures, the phase mixture will be more stable than the disordered solid solution. Like the case of simple metals, it is seen that a graph of the ratio of the heat of formations and x(1−x) against x is linear. The bulk modulus of Si 1-x Ge x is also investigated with different concentrations x of Ge. We have found in the present study that the bulk modulus decreases linearly with an increase in the concentration x.

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“…In order to calculate the system energy E in zinc blende structured GaN x As 1−x−y Bi y thin films, we employ the empirical interatomic potential V ij [16][17][18][19][20][21]. This is given by the following equations:…”

Section: Methodsmentioning

confidence: 99%

Systematic Theoretical Investigations for Miscibility of GaNxAs1-x-yBiy Thin Films

Makihara

Akiyama

Nakamura

et al. 2014

e-J. Surf. Sci. Nanotechnol.

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The atomic arrangements of zinc blende structured GaNxAs1−x−yBiy thin films coherently grown on GaAs(001) substrates are theoretically investigated using empirical interatomic potentials and Monte Carlo simulations. The resultant atomic arrangements of GaNxAs1−x−yBiy strongly depend on N composition x and substrate lattice parameter a sub. It is found that the incorporation of N atoms in GaAsBi results in the formation of layered structures consisting of GaN, GaAs, and GaBi regions. This is because Ga-N interatomic bonds tend to be located around Ga-As interatomic bonds to approach its equilibrium bond length. Furthermore, either GaBi or GaN surface segregation appears to reduce the strain caused by lattice constraint. These results suggest that the miscibility of GaNxAs1−x−yBiy thin films can be controlled by choosing suitable lattice constraint varied by x and a sub that approach the bond length of the equilibrium values for semiconductor material.

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Empirical potential-based Si-Ge interatomic potential and its application to superlattice stability

Cited by 57 publications

References 39 publications

Stable Microstructures on a GaAs(111)A Surface: the Smallest Unit for Epitaxial Growth

Stable Microstructures on a GaAs(111)A Surface: the Smallest Unit for Epitaxial Growth

Some physical properties of Si1-xGex solid solutions using pseudo-alloy atom model

Systematic Theoretical Investigations for Miscibility of GaN<i><sub>x</sub></i>As<sub>1-</sub><i><sub>x-y</sub></i>Bi<i><sub>y </sub></i>Thin Films

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