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Topics in the theory of amorphous materials
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In this paper, the authors describe some current frontiers in the physics of semiconducting amorphous materials and glasses, including a short but self-contained discussion of techniques for creating computer models, among them the quench from the melt method, the Activation-Relaxation Technique, the decorate and relax method, and the experimentally constrained molecular relaxation scheme.Abstract:
In this Colloquium, I describe some current frontiers in the physics of semiconducting amorphous materials and glasses, including a short, but self-contained discussion of techniques for creating computer models, among them the quench from the melt method, the Activation-Relaxation Technique, the decorate and relax method, and the experimentally constrained molecular relaxation scheme. A representative study of an interesting and important glass (amorphous GeSe3:Ag) is provided. This material is a fast-ion conductor and a serious candidate to replace current FLASH memory. Next, I discuss the effects of topological disorder on electronic states. By computing the decay of the density matrix in real space, and also computing well-localized Wannier functions, we close with a quantitative discussion of Kohn’s Principle of Nearsightedness in amorphous silicon.read more
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Mechanical and Electronic Properties of Thin-Film Transistors on Plastic, and Their Integration in Flexible Electronic Applications.
Paul Heremans,Ashutosh Tripathi,Albert de Jamblinne de Meux,Edsger C. P. Smits,Bo Hou,Geoffrey Pourtois,Gerwin H. Gelinck +6 more
TL;DR: The mechanical behavior of thin-film transistors used in active-matrix displays is considered, including amorphous oxide semiconductors, and the suitability of the different material classes for those applications is assessed.
Journal ArticleDOI
Advances and applications in the FIREBALL ab initio tight-binding molecular-dynamics formalism
James P. Lewis,Pavel Jelínek,José Ortega,Alexander A. Demkov,Daniel G. Trabada,Barry Haycock,Hao Wang,G. B. Adams,John K. Tomfohr,Enrique Abad,Hong Wang,David A. Drabold +11 more
TL;DR: The FIREBALL method as discussed by the authors uses separable pseudopotentials and goes beyond the minimal sp3 basis set of the SN method, allowing for double numerical (DN) basis sets with the addition of polarization orbitals and d-orbitals to the basis set.
Journal ArticleDOI
Properties of amorphous and crystalline titanium dioxide from first principles
TL;DR: In this article, the authors used first-principles methods to generate amorphous TiO2 (a-TiO2) models and their simulations lead to chemically ordered Amorphous networks.
References
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Journal ArticleDOI
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: An efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set is presented and the application of Pulay's DIIS method to the iterative diagonalization of large matrices will be discussed.
Journal ArticleDOI
Self-Consistent Equations Including Exchange and Correlation Effects
Walter Kohn,L. J. Sham +1 more
TL;DR: In this paper, the Hartree and Hartree-Fock equations are applied to a uniform electron gas, where the exchange and correlation portions of the chemical potential of the gas are used as additional effective potentials.
Journal ArticleDOI
Inhomogeneous Electron Gas
P. C. Hohenberg,Walter Kohn +1 more
TL;DR: In this article, the ground state of an interacting electron gas in an external potential was investigated and it was proved that there exists a universal functional of the density, called F[n(mathrm{r})], independent of the potential of the electron gas.
Journal ArticleDOI
Equation of state calculations by fast computing machines
TL;DR: In this article, a modified Monte Carlo integration over configuration space is used to investigate the properties of a two-dimensional rigid-sphere system with a set of interacting individual molecules, and the results are compared to free volume equations of state and a four-term virial coefficient expansion.
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