Anharmonic elastic and phonon properties of Si

Vanderbilt, David; Taole, S. H.; Narasimhan, Shobhana

doi:10.1103/physrevb.40.5657

Cited by 68 publications

(37 citation statements)

References 31 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…Some of the early executions of an anharmonic Taylor series expansion based on first-principles calculations where executed by Vanderbilt et al in the context of Si 10 and by Rabe and Vanderbilt et al in the context of ferroelectric materials [11][12][13] . These approaches were quite successful, correctly capturing the proper ordering of different phases as a function of temperature and even providing quantitatively accurate transition temperatures.…”

Section: Introductionmentioning

confidence: 99%

Slave mode expansion for obtainingab initiointeratomic potentials

Chen

Marianetti

2014

Phys. Rev. B

View full text Add to dashboard Cite

Here we propose a new approach for performing a Taylor series expansion of the first-principles computed energy of a crystal as a function of the nuclear displacements. We enlarge the dimensionality of the existing displacement space and form new variables (ie. slave modes) which transform like irreducible representations of the space group and satisfy homogeneity of free space. Standard group theoretical techniques can then be applied to deduce the non-zero expansion coefficients a priori. At a given order, the translation group can be used to contract the products and eliminate terms which are not linearly independent, resulting in a final set of slave mode products. While the expansion coefficients can be computed in a variety of ways, we demonstrate that finite difference is effective up to fourth order. We demonstrate the power of the method in the strongly anharmonic system PbTe. All anharmonic terms within an octahedron are computed up to fourth order. A proper unitary transformation demonstrates that the vast majority of the anharmonicity can be attributed to just two terms, indicating that a minimal model of phonon interactions is achievable. The ability to straightforwardly generate polynomial potentials will allow precise simulations at length and time scales which were previously unrealizable.

show abstract

Section: Introductionmentioning

confidence: 99%

Slave mode expansion for obtainingab initiointeratomic potentials

Chen

Marianetti

2014

Phys. Rev. B

View full text Add to dashboard Cite

show abstract

“…22,23 A sixparameter model satisfactorily has described the phonon frequencies of all four diamondlike crystals. 24 The general valence-force-field model has one two-body force ␣ and three distinct three-body forces ␤, ␥, and .…”

Section: Introductionmentioning

confidence: 99%

Parametrization of an anharmonic Kirkwood–Keating potential for AlxGa1−xAs alloys

Sim

Beckers

Leeuw

et al. 2005

The Journal of Chemical Physics

View full text Add to dashboard Cite

We introduce a simple semiempirical anharmonic Kirkwood-Keating potential to model A x B 1−x C-type semiconductors. The potential consists of the Morse strain energy and Coulomb interaction terms. The optical constants of pure components, AB and BC, were employed to fit the potential parameters such as bond-stretching and -bending force constants, dimensionless anharmonicity parameter, and charges. We applied the potential to finite temperature molecular-dynamics simulations on Al x Ga 1−x As for which there is no lattice mismatch. The results were compared with experimental data and those of harmonic Kirkwood-Keating model and of equation-of-motion molecular-dynamics technique. Since the Morse strain potential effectively describes finite temperature damping, we have been able to numerically reproduce experimentally obtained optical properties such as dielectric functions and reflectance. This potential model can be readily generalized for strained alloys.

show abstract

“…Для объемного кремния существует множество мо-делей, в которых атомы представлены как шары, со-единенные между собой пружинами [71][72][73]. Здесь мы для простоты используем модель Китинга с двумя кон-стантами [73], согласно которой упругая энергия дается следующим выражением:…”

Section: фононные моды в изолированном кремниевом нанокристаллеunclassified

Моделирование Методом Сильной Связи Кремниевых И Германиевых Нанокристаллов О Б З О Р

Герт¹,

Нестоклон²,

Прокофьев³

et al. 2017

Физика И Техника Полупроводников

View full text Add to dashboard Cite

Обзор посвящен моделированию нанокристаллов Si и Ge методом сильной связи. Сначала приведeн краткий обзор методов моделирования и результатов, полученных для кремниевых и германиевых нанокристаллов. Затем подробно описан метод моделирования сильной связью в варианте с учeтом орбиталей s,p,d,s* и представлены результаты, полученные на его основе для нанокристаллов кремния и германия. DOI: 10.21883/FTP.2017.10.45009.8605

show abstract

Anharmonic elastic and phonon properties of Si

Cited by 68 publications

References 31 publications

Slave mode expansion for obtainingab initiointeratomic potentials

Slave mode expansion for obtainingab initiointeratomic potentials

Parametrization of an anharmonic Kirkwood–Keating potential for AlxGa1−xAs alloys

Моделирование Методом Сильной Связи Кремниевых И Германиевых Нанокристаллов О Б З О Р

Contact Info

Product

Resources

About