Stresses in semiconductors:<i>Ab initio</i>calculations on Si, Ge, and GaAs

Nielsen, Ole-Kenneth; Martin, Richard M.

doi:10.1103/physrevb.32.3792

Cited by 654 publications

(236 citation statements)

References 63 publications

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“…The calculated equilibrium lattice constants were used as the interplanar distances in the supercell as the initial TiN and MgO superlattices. The lattice parameters were governed by Hellmann-Feynman forces and stresses [38]. Periodically repeated TiN and MgO superlattices in the supercell are hypothetical.…”

Section: Methods Of Calculationmentioning

confidence: 99%

First-Principles Study of TiN/MgO Interfaces

Kobayashi

Hirose

2014

e-J. Surf. Sci. Nanotechnol.

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TiN(001)/MgO(001) interfaces have been investigated by using the total energy pseudopotential method. Their relaxed interface structures and electronic properties (charge densities, electronic band structures, density of states, etc.) were obtained. All the calculated electronic states of the TiN/MgO interfaces correspond to metallicity. Upon full structural relaxation of these interfaces, the cation (Ti) and anion (N) atoms on the interface layer are rumpled. This trend of atomic displacements at the interface layer is similar to that observed in the rumpled surface layer of transition metal carbides (TMCs) and nitrides (TMNs). We calculated the energies of two bonding configurations at the TiN/MgO interface. One is a cation-anion (Ti-O and Mg-N) bonding configuration across the interface. The other is a cation-cation (Ti-Mg) and anion-anion (N-O) bonding configuration across the interface. The former is energetically more stable than the latter by 2.31 eV. We investigated the TiN/MgO interface with a oxygen vacancy (O vacancy) for both of the abovementioned two bonding configurations. The formation energies of the O vacancy for the TiN/MgO(IV) and TiN/MgO(X) bonding cases are 6.90 eV and 6.79 eV, respectively. These values are positive and large. This indicates that the TiN/MgO interface with the O vacancy is energetically unfavorable.

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Section: Methods Of Calculationmentioning

confidence: 99%

First-Principles Study of TiN/MgO Interfaces

Kobayashi

Hirose

2014

e-J. Surf. Sci. Nanotechnol.

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“…The following thus applies for Cartesian coordinates i, j ∈ [x, y]. The stress is the first derivative of the energy with respect to strain 32,33 …”

Section: Stresses For Neutral 2d Materialsmentioning

confidence: 99%

Density functional perturbation theory for gated two-dimensional heterostructures: Theoretical developments and application to flexural phonons in graphene

2017

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The ability to perform first-principles calculations of electronic and vibrational properties of twodimensional heterostructures in a field-effect setup is crucial for the understanding and design of next-generation devices. We present here an implementation of density functional perturbation theories tailored for the case of two-dimensional heterostructures in field-effect configuration. Key ingredients are the inclusion of a truncated Coulomb interaction in the direction perpendicular to the slab and the possibility of simulating charging of the slab via field-effects. With this implementation we can access total energies, force and stress tensors, the vibrational properties and the electronphonon interaction. We demonstrate the relevance of the method by studying flexural acoustic phonons and their coupling to electrons in graphene doped by field-effect. In particular, we show that while the electron-phonon coupling to those phonons can be significant in neutral graphene, it is strongly screened and negligible in doped graphene, in disagreement with other recent firstprinciples reports. Consequently, the gate-induced coupling with flexural acoustic modes would not be detectable in transport measurements on doped graphene.

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“…The validity of the optimized RBT is finally judged by the stress calculation normal to the interface. 23,24) The boundary energy is defined as the energy increase against the total energy of the bulk crystal with the same number of atoms. In order to evaluate the boundary energy accurately, we perform ab initio calculations of the bulk supercells with similar periodicity as the GB cells.…”

Section: Structural Relaxationmentioning

confidence: 99%

First-Principles Study of the Stability and Interfacial Bonding of Tilt and Twist Grain Boundaries in Al and Cu

et al. 2009

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Nature of grain boundaries (GBs) should affect the micro-structural evolution and mechanical properties of metallic micro-crystalline formed by severe plastic deformation. The stability and interfacial bonding of coincidence tilt and twist GBs in Al and Cu have been examined by using the projector-augmented wave method within the density-functional theory. For the {221} AE ¼ 9 tilt boundary, glide models are more stable than mirror models for Al and Cu, and the {001} AE ¼ 5 twist boundary is more stable than the AE ¼ 9 tilt boundary for Al and Cu, due to smaller structural distortions. There is a tendency that the boundary energies in Al are substantially smaller than those in Cu. This can be explained by the electronic and atomic behavior of bond reconstruction at the interfaces in Al, due to the covalent nature of Al as observed in the charge density distribution, in contrast to rather simple metallic bonding at Cu GBs.

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Stresses in semiconductors:Ab initiocalculations on Si, Ge, and GaAs

Cited by 654 publications

References 63 publications

First-Principles Study of TiN/MgO Interfaces

First-Principles Study of TiN/MgO Interfaces

Density functional perturbation theory for gated two-dimensional heterostructures: Theoretical developments and application to flexural phonons in graphene

First-Principles Study of the Stability and Interfacial Bonding of Tilt and Twist Grain Boundaries in Al and Cu

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