A First Principles Alloy Scattering Approach for Monte Carlo Hole Mobility Calculations

Zorman, B.; Krishnan, Sitaraman; Vasileska, Dragica; Xu, Jinming; Schilfgaarde, Mark van

doi:10.1007/s10825-004-7075-4

Cited by 2 publications

(6 citation statements)

References 20 publications

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“…32 In Fig. (7) we show three calculations for the LDA bandstructure of Li 4 (middle panels) and Li 3 Mg 1 (top panels), calculated with the use of LMTO. 31 The calculations all correspond to different ordered structures of the same chemical composition.…”

Section: Ab Initio Resultsmentioning

confidence: 99%

“…On the bottom of Fig. (7) we show the total energy of the 3 different super cell calculations per site, with respect to the energy of the lowest energy state. The material studied will be grown or annealed at a certain temperature, where one can assume the system to be in thermal equilibrium.…”

Section: Ab Initio Resultsmentioning

confidence: 99%

“…Annealing the LiMg crystal at 300K would give a distribution of 0.29, 0.33 and 0.38 for the three different super cells as shown in Fig. (7). If the sample would be in thermal equilibrium at 30 K the distribution function would be 0.05, 0.23 and 0.72.…”

Section: Ab Initio Resultsmentioning

confidence: 99%

“…If one takes a super-cell without perturbing the Hamiltonian the eigenstates are non-the-less given by Bloch's theorem as given in Eq. (7). The Fourier transform, of such a function, which defines the spectral weight as defined in Eq.…”

Section: A Derivation Of General Unfolded Weight Of a Bandmentioning

confidence: 99%

“…The effects of disorder resulting from random substitutions alter material properties in specific ways and the vast field of materials applications is strongly dependent on random substitutions. [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16] Although we have powerful ab initio band structure methods to treat pure transitionally symmetric systems at least for systems in which electron correlation effects are less important these methods are generally not applicable directly to randomly substituted systems or disordered alloys. There are several useful approximation schemes available to treat randomly substituted systems or alloys, which can treat the disorder to a high level of accuracy.…”

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confidence: 99%

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Electronic structure and self energies of randomly substituted solids using density functional theory and model calculations

Haverkort,

Elfimov,

Sawatzky

2011

Preprint

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We describe procedures to obtain the electronic structure of disordered systems using either tight binding like models or quite directly from ab inito density functional band structure calculations. The band structure is calculated using super cells much larger than those containing a single minority component atom. We average over a large number of different super cell calculations containing different randomly positioned minority component atoms in the super cell as well as a varying total number of minority component atoms, weighted by the statistical probability. We develop an efficient and simple algorithm for unfolding of these bands, based on Bloch's theorem. The unfolded band-structure obtained in this way exhibits momentum and energy broadened structures replacing the gaps observed in often used single super cell calculations. Using the super cell averaged bandstructure one can introduce a self-energy, resulting from the scattering of randomly positioned alloy components. The self-energy is causal, and shows strong energy and some momentum dependence. The self-energy shows rather non-trivial behavior and is in general non-zero at the Fermi-energy, resulting in an ill or undefined Fermi surface. The real-part of the self-energy at the Fermi-energy relates to an apparent violation of Luttinger's theorem. There is no simple relation between the apparent Fermi-surface volume and the electron count. Examples introducing these effects both for model and real binary alloy systems are presented.

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Section: Ab Initio Resultsmentioning

confidence: 99%

Section: Ab Initio Resultsmentioning

confidence: 99%

Section: Ab Initio Resultsmentioning

confidence: 99%

Section: A Derivation Of General Unfolded Weight Of a Bandmentioning

confidence: 99%

mentioning

confidence: 99%

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Electronic structure and self energies of randomly substituted solids using density functional theory and model calculations

Haverkort,

Elfimov,

Sawatzky

2011

Preprint

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A review of quantum transport in field-effect transistors

Ferry

Weinbub

Nedjalkov

et al. 2022

Semicond. Sci. Technol.

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Confinement in small structures has required quantum mechanics, which has been known for a great many years. This leads to quantum transport. The field-effect transistor has had no need to be described by quantum transport over most of the century for which it has existed. But, this has changed in the past few decades, as modern versions tend to be absolutely controlled by quantum confinement and the resulting modifications to the normal classical descriptions. In addition, correlation and confinement lead to a need for describing the transport by quantum methods as well. In this review, we describe the quantum effects and the method of treating by various approaches to quantum transport.

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A First Principles Alloy Scattering Approach for Monte Carlo Hole Mobility Calculations

Abstract: We present an ab-inito band-structure approach that can be applied for holes in Monte Carlo simulations of strained SiGe channel devices in order to remove the uncertainties of alloy scattering parameters along with addressing the effects of strain.

Cited by 2 publications

References 20 publications

Electronic structure and self energies of randomly substituted solids using density functional theory and model calculations

Electronic structure and self energies of randomly substituted solids using density functional theory and model calculations

A review of quantum transport in field-effect transistors

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