Charge Density and Structural Properties of Covalent Semiconductors

Wendel, H.; Martin, Richard M.

doi:10.1103/physrevlett.40.950

Cited by 146 publications

(12 citation statements)

References 15 publications

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“…(3,2) where the exchange-correlation energy per electron, is approximated by the expression appropriate for a uniform electron gas. The kinetic energy is defined to be the kinetic energy of non-interacting particles with the same density and is given by…”

Section: Conceptsmentioning

confidence: 99%

Vibrational Frequencies and Structural Properties of Transition Metals via Total-Energy Calculations

Harmon

et al. 1982

Phys. Rev. Lett.

226

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Fu, Chong-Long, "Vibrational frequencies and structural properties of transition metals via total-energy calculations " (1983 INFORMATION TO USERSThis reproduction was made from a copy of a document sent to us for microfilming. While the most advanced technology has been used to photograph and reproduce this document, the quality of the reproduction is heavily dependent upon the quality of the material submitted.The following explanation of techniques is provided to help clarify markings or notations which may appear on this reproduction. 1.The sign or "target" for pages apparently lacking from the document photographed is "Missing Page(s)". If it was possible to obtain the missing page(s) or section, they are spliced into the film along with adjacent pages. This may have necessitated cutting through an image and duplicating adjacent pages to assure complete continuity. When an image on the film is obliterated with a round black mark, it is anindication of either blurred copy because of movement during exposure, duplicate copy, or copyrighted materials that should not have been filmed. For blurred pages, a good image of the page can be found in the adjacent frame. If copyrighted materials were deleted, a target note will appear listing the pages in the adjacent frame.3. When a map, drawing or chart, etc., is part of the material being photographed, a definite method of "sectioning" the material has been followed. It is customary to begin filming at the upper left hand comer of a large sheet and to continue from left to right in equal sections with small overlaps. If necessary, sectioning is continued again-beginning below the first row and continuing on until complete.

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Section: Conceptsmentioning

confidence: 99%

Vibrational Frequencies and Structural Properties of Transition Metals via Total-Energy Calculations

Harmon

et al. 1982

Phys. Rev. Lett.

226

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“…As already mentioned, the determination of the real Si crystal potential V (r) is a very complex problem, which has been studied for many years [37][38][39][40]. Because of its complexity, in this work we will only compare two simple crystal potentials to extract some numerical information: the Coulomb potential generated by a Si 4+ ion…”

Section: Evaluation Of the Proposed Modelmentioning

confidence: 99%

Bond orbital description of the strain-induced second-order optical susceptibility in silicon

et al. 2016

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We develop a theoretical model, relying on the well established sp3 bond-orbital theory, to describe the strain-induced χ (2) in tetrahedrally coordinated centrosymmetric covalent crystals, like silicon. With this approach we are able to describe every component of the χ (2) tensor in terms of a linear combination of strain gradients and only two parameters α and β which can be estimated theoretically. The resulting formula can be applied to the simulation of the strain distribution of a practical strained silicon device, providing an extraordinary tool for optimization of its optical nonlinear effects. By doing that, we were able not only to confirm the main valid claims known about χ (2) in strained silicon, but also estimate the order of magnitude of the χ (2) generated in that device.

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“…The seminal work of Born and Huang [1] forms the theoretical basis of our understanding of harmonic vibrations and their relation to elastic properties. With the advent of efficient density-functional theory (DFT) based methods for solving the Schrödinger's equation, several ab initio methods for studying harmonic phonon properties of solids have been proposed, such as the frozen phonon approach [2,3], supercell small displacement method [4,5] and the density-functional perturbation theory (DFPT) [6]. Due to these developments, ab initio calculations of the harmonic phonon dispersion curves and phonon mode Grüneisen parameters have become routine.…”

mentioning

confidence: 99%

Lattice Anharmonicity and Thermal Conductivity from Compressive Sensing of First-Principles Calculations

et al. 2014

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First-principles prediction of lattice thermal conductivity κ(L) of strongly anharmonic crystals is a long-standing challenge in solid-state physics. Making use of recent advances in information science, we propose a systematic and rigorous approach to this problem, compressive sensing lattice dynamics. Compressive sensing is used to select the physically important terms in the lattice dynamics model and determine their values in one shot. Nonintuitively, high accuracy is achieved when the model is trained on first-principles forces in quasirandom atomic configurations. The method is demonstrated for Si, NaCl, and Cu(12)Sb(4)S(13), an earth-abundant thermoelectric with strong phonon-phonon interactions that limit the room-temperature κ(L) to values near the amorphous limit.

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Charge Density and Structural Properties of Covalent Semiconductors

Cited by 146 publications

References 15 publications

Vibrational Frequencies and Structural Properties of Transition Metals via Total-Energy Calculations

Vibrational Frequencies and Structural Properties of Transition Metals via Total-Energy Calculations

Bond orbital description of the strain-induced second-order optical susceptibility in silicon

Lattice Anharmonicity and Thermal Conductivity from Compressive Sensing of First-Principles Calculations

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