Calculations of the local density of states of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">NiSi</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>, NiSi,<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Ni</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>Si

Peterson, Keith L.; Hsiao, Ju-Tang; Chopra, D. R.; Dillingham, T. R.

doi:10.1103/physrevb.38.9511

Cited by 9 publications

(4 citation statements)

References 11 publications

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“…The question remains of what parameters can be used to discuss the differences in the reactivity between various transition metal silicides or between various metal-to-silicon ratios of one metal. Band structure calculations of transition metal silicides show the presence of mainly covalent bonds and minor ionic contributions for the late 3d transition metals − and a higher ionic contribution for Cu 3 Si, but these calculations are not able to reflect trends in the reactivity of transition metal silicide phases. Rather, enthalpies and excess entropies of mixing of silicon and transition metals more suitably reflect this phenomenon.…”

Section: Discussionmentioning

confidence: 92%

“…From the results in Tables and , one might conclude that the product distribution of direct synthesis and the hydrochlorination reaction follows the polarity of metal−silicon bonds. Ranging from late transition metals, which form mainly covalent silicides, − to ionic magnesium and calcium silicides, chlorine is attached to the positively charged metal constituent. The remaining substituents (either hydrogen or a methyl group) are bound to the negatively charged silicon.…”

Section: Discussionmentioning

confidence: 99%

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Reactivity of Intermetallic Compounds: A Solid State Approach to Direct Reactions of Silicon

Acker

Bohmhammel

2002

J. Phys. Chem. B

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The present work is focused on a new approach to describe, quantify, and compare the reactivity of various transition metal silicide phases toward hydrogen chloride. Thermodynamic and kinetic parameters are obtained from isothermal calorimetric studies of these reactions. The reactivity of the silicide phases is discussed in terms of reaction start temperatures, rate constants, and apparent activation energies. Negative apparent activation energies are observed at low temperatures and are attributed to an initial stage of reaction where chlorine is chemisorbed and then incorporated into the silicide lattice near the surface. At a later time, a chlorine-containing reaction layer is formed having a composition and reactivity remarkably different from that of the bulk phase. On the basis of solid-state investigations, a diffusion model of the microscopic structure of these layers is presented, where a displacement of nickel atoms occurs followed by the occupation of nickel sites by chlorine. A model is suggested in which the electron level of the reaction layer is adjusted by the chlorine content of this layer, resulting in a electronic stabilization of silylenoide species at the surface. The model is applied to explain product distribution in the induction period during the direct reaction of silicon and methyl chloride.

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Section: Discussionmentioning

confidence: 92%

Section: Discussionmentioning

confidence: 99%

Reactivity of Intermetallic Compounds: A Solid State Approach to Direct Reactions of Silicon

Acker

Bohmhammel

2002

J. Phys. Chem. B

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“…For calculations of the local density of states (DOS) of Ni silicides [18], it was shown that NiSi does not follow the trend in the major d-band peak. Peterson et al reported that the peak for NiSi is about 0.5 eV closer to E F than the peak for Ni 2 Si.…”

Section: Resultsmentioning

confidence: 99%

Rhodium and silicon system: II. Rhodium silicide formation

Marot¹,

Schoch²,

Steiner³

et al. 2010

Nanotechnology

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Detailed characterizations of rhodium/silicon films prepared by co-deposition using magnetron sputtering have been carried out on silicon substrates at room temperature up to 900 degrees C. The properties of the films were investigated using XPS/UPS, XRD, SIMS, SEM and AFM techniques. It should be emphasized that XPS/UPS measurements are carried out without breaking the vacuum to avoid any contamination of the film. Up to 500 degrees C an interdiffusion between the oxidized silicon wafer and the deposited Rh/Si film occurred leading to hole formation in the entire film at 900 degrees C. Diffraction patterns for the compounds Rh(2)Si, Rh(5)Si(3), RhSi and Rh(3)Si(4) were measured. Upon annealing the covalent character is increased and for the samples forming the compound RhSi the valence band structure is markedly changed. Depth profiling (XPS and SIMS) reveals a stable composition in the bulk of the film. For these measurements the silicon-rich alloy in the interfacial layer is probably an effect of sputtering, by implanting the Rh atoms into the silicon substrate. A previously reported negative shift for the compound Rh(5)Si(3) could be connected to the sample preparation, as sputtering of the surface is reducing the silicon content and inducing a glassy state. For the first phase Rh(2)Si formed on the rhodium-rich side the shift in binding energy is unclear, for all the other compounds encountered in this work a positive shift relative to pure rhodium was found.

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“…In this section, a brief explanation of some of the mathematics involved in the method is given. This section combines the explanations from a variety of sources [6,88,89,[117][118][119][120][121][122][123][124]. 19) with e i being the site energies following a probability distribution and t being the hopping matrix elements between states φ i and φ j .…”

Section: A4 Mathematics Of Haydock's Recursion Methodsmentioning

confidence: 99%

Statistical learning for alloy design from electronic structure calculations

Broderick

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APPENDIX: BACKGROUND INFORMATION 99 iv A.1 Mathematics of PCA 99 A.2 Mathematics of PLS 102 A.3 Schematic of Modeling the Density of States 104 A.4 Mathematics of Haydock's Recursion Method 108 REFERENCES 110 v ACKNOWLEDGMENTS I would like to express my deepest gratitude to my thesis advisor, Professor Krishna Rajan. He has provided me with numerous opportunities beyond what is normal for a graduate student, and his guidance has made this experience very productive. I would also like to thank my thesis committee members-Professors Vasant Honavar, Michael Kessler, Richard LeSar and Sriram Sundrarajan-for their insights. I have been fortunate to have collaborated with numerous excellent scientists. I would like to specifically mention Professor Shuichi Iwata and his laboratory members at the University of Tokyo for their hospitality during my visits and for their insights and ideas. I would also like to thank Professor Hafid Aourag at the Univeristy Abou Bekr Belkaid in Algeria for providing me numerous ideas and suggestions during the course of this work. He has been instrumental in the development of the work discussed in this thesis. I would also like to acknowledge my fellow group members for the numerous discussions we have had over the years. In particular, I would like to thank Dr. Changwon Suh for his advice and teachings during my beginning years in graduate school.

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Calculations of the local density of states ofNiSi2, NiSi,Ni2Si

Cited by 9 publications

References 11 publications

Reactivity of Intermetallic Compounds: A Solid State Approach to Direct Reactions of Silicon

Reactivity of Intermetallic Compounds: A Solid State Approach to Direct Reactions of Silicon

Rhodium and silicon system: II. Rhodium silicide formation

Statistical learning for alloy design from electronic structure calculations

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