Quantum Mechanical Simulations in Semiconductor Materials Science:

1997 ◽  
pp. 79-85
Author(s):  
D. Maric ◽  
L. Colombo
Keyword(s):  
Materials Science ◽  
Semiconductor Materials ◽  
Quantum Mechanical

Compositional Modulation and Ordering in Semiconductors

MRS Bulletin ◽  
1997 ◽  
Vol 22 (7) ◽  
pp. 16-19 ◽  
Author(s):  
Thomas P. Pearsall ◽  
Gerald B. Stringfellow
Keyword(s):  
Materials Science ◽  
Semiconductor Materials ◽  
Commercial Importance ◽  
Compositional Modulation ◽  
Modern Development ◽  
Specific Discipline ◽  
Business Sectors

The science of materials as a specific discipline is a relatively modern development. Within this rather modern field, the study of semiconductor materials is an even more recent development. Modern textbooks on materials science focus primarily on the properties of metals and second on the properties of ceramics, reflecting the commercial importance of these materials 50 years ago when the transistor was demonstrated using germanium. Today the commercial importance of semiconductor materials is comparable to that of metals and ceramics, and the advances in semiconductormaterials technology are driving rapidly growing business sectors in communications, software, and biotechnology.

A quantum mechanical periodic ab initio approach to materials science: the CRYSTAL program

1999 ◽  
Vol 1 (2) ◽  
pp. 147-155 ◽  
Author(s):  
Roberto Orlando ◽  
Roberto Dovesi ◽  
Piero Ugliengo ◽  
Carla Roetti ◽  
Victor R. Saunders
Keyword(s):  
Ab Initio ◽  
Materials Science ◽  
Quantum Mechanical ◽  
Ab Initio Approach

Computer Simulation of the Effect of Structural Defects on the Effectiveness of the Graphene's Protective Properties

2019 ◽  
Vol 16 (2) ◽  
pp. 351-354
Author(s):  
Malika Tulegenova ◽  
Arkady Ilyin ◽  
Nazim Guseinov ◽  
Gary Beall ◽  
Tilek Kuanyshbekov
Keyword(s):  
High Efficiency ◽  
Materials Science ◽  
Protective Action ◽  
Barrier Properties ◽  
Structural Defects ◽  
Quantum Mechanical ◽  
Protective Properties ◽  
Oxygen Penetration ◽  
Graphene Coating ◽  
Free Graphene

Graphene has excellent barrier properties, but in practice it is almost impossible to obtain perfect defect-free graphene. In this paper, we carried out theoretical studies of the protective properties of a graphene coating containing structural defects (vacancies and vacancy complexes) and discontinuities (gaps between graphene sheets) from oxygen penetration. Computer models were created and quantum mechanical numerical calculations were performed for a more detailed study and prediction of the studied nanoconstructions properties, using the well-tested DFT-Dmol3 method, widely used by researchers in the physics of nanomaterials and materials science. The results of calculations indicate the high efficiency of the protective action of graphene coating containing structural defects and discontinuities against oxygen penetration.

Methodological challenges in combining quantum-mechanical and continuum approaches for materials science applications

2011 ◽  
Vol 126 (10) ◽  
Author(s):  
M. Friák ◽  
T. Hickel ◽  
B. Grabowski ◽  
L. Lymperakis ◽  
A. Udyansky ◽  
...  
Keyword(s):  
Materials Science ◽  
Quantum Mechanical ◽  
Methodological Challenges

Main and side reaction design exceeding the theoretical upper limit of chemical vapor deposition rate

Impact ◽  
2020 ◽  
Vol 2020 (1) ◽  
pp. 62-64
Author(s):  
Hitoshi Habuka
Keyword(s):  
Chemical Engineering ◽  
Materials Science ◽  
Chemical Vapor ◽  
Side Reaction ◽  
Reaction Engineering ◽  
Semiconductor Materials ◽  
Upper Limit ◽  
Crystalline Substrate ◽  
National University ◽  
Rate Limit

Chemical engineering is a branch of engineering that brings together the principles of chemistry, physics, mathematics and biology to use, produce, design and transform energy and materials. Chemical engineering expert Professor Hitoshi Habuka, who is based at the Faculty of Engineering, Division of Materials Science and Chemical Engineering, Yokohama National University in Japan, is leading a team which is interested in creating advanced semiconductor materials through reaction engineering. One of their focuses in recent years has been on exceeding the epitaxial growth rate limit. Epitaxy - which is an important technique to prepare a crystalline film on a single-crystalline substrate - is essential to the manufacturing of devices and circuits association with electronics and photonics.

Theoretical Geochemistry

1992 ◽  
Author(s):  
John A. Tossell ◽  
David J. Vaughan
Keyword(s):  
Quantum Mechanics ◽  
Physical Properties ◽  
Materials Science ◽  
Theoretical Background ◽  
Experimental Techniques ◽  
Quantum Mechanical ◽  
Wide Range ◽  
Bond Strengths

This work is based on the observation that further major advances in geochemistry, particularly in understanding the rules that govern the ways in which elements come together to form minerals and rocks, will require the application of the theories of quantum mechanics. The book therefore outlines this theoretical background and discusses the models used to describe bonding in geochemical systems. It is the first book to describe and critically review the application of quantum mechanical theories to minerals and geochemical systems. The book consolidates valuable findings from chemistry and materials science as well as mineralogy and geochemistry, and the presentation has relevance to professionals in a wide range of disciplines. Experimental techniques are surveyed, but the emphasis is on applying theoretical tools to various groups of minerals: the oxides, silicates, carbonates, borates, and sulfides. Other topics dealt with in depth include structure, stereochemistry, bond strengths and stabilities of minerals, various physical properties, and the overall geochemical distribution of the elements.

In-situ process for AlGaAs compound semiconductor: Materials science and device fabrication

1994 ◽  
Vol 23 (7) ◽  
pp. 625-634 ◽  
Author(s):  
M. Hong ◽  
K. D. Choquette ◽  
J. P. Mannaerts ◽  
L. H. Grober ◽  
R. S. Freund ◽  
...  
Keyword(s):  
Materials Science ◽  
Compound Semiconductor ◽  
Device Fabrication ◽  
Semiconductor Materials

Prediction of Inorganic Compounds: Experiences and Perspectives

MRS Bulletin ◽  
1993 ◽  
Vol 18 (2) ◽  
pp. 40-43 ◽  
Author(s):  
N.N. Kiselyova
Keyword(s):  
Materials Science ◽  
Inorganic Compounds ◽  
A Priori ◽  
Difficult Problem ◽  
Quantum Mechanical ◽  
Electronic Systems ◽  
Intrinsic Properties ◽  
Empirical Prediction ◽  
Property Data ◽  
Mathematical Problems

There have been many achievements in the last decade in the development of materials science, chemistry, and physics (experimental and theoretical). However, the most difficult problem—calculating the intrinsic properties of multicomponent compounds starting from the knowledge of their constituent components' properties—still remains unsolved. Calculations or predictions based on only the properties of constituent components (or simply, properties) are called a priori calculations or predictions. These difficulties are due to the solution of mathematical problems arising in the quantum mechanical calculations of multi-electronic systems. As a result, scientists make use of many empirical prediction methods that use existing regularities from a variety of property data. Some of the empirical criteria for the formation of compounds with predefined properties use the rules of Hume-Rothery, Laves, Mathias, Goldschmidt, Villars, and Darken-Gurry.

Magnetism on a Microscopic Scale

MRS Bulletin ◽  
1995 ◽  
Vol 20 (10) ◽  
pp. 24-28 ◽  
Author(s):  
Kannan M. Krishnan
Keyword(s):  
Electrostatic Interactions ◽  
Materials Science ◽  
Magnetic Measurements ◽  
Pauli Exclusion Principle ◽  
Information Storage ◽  
Exclusion Principle ◽  
Quantum Mechanical ◽  
Length Scale ◽  
Magnetic Microstructure ◽  
Quantum Mechanical Effects

Tremendous progress has been made in the field of magnetic-materials research and technology over the past few years. Superior properties and novel scientific questions arise from our ability to either synthesize artificial structures or tailor microstructures at the appropriate length scale. The development of enhanced macroscopic properties in such materials requires, in addition to synthesis, that the magnetic microstructure be quantitatively determined and its dependence on the physical/chemical microstructure at the appropriate length scale be understood. Such studies are also motivated by the technologies of information storage, magnetic and magnetooptic recording, sensors, and magnetic devices. While these applications have been the focus of earlier issues of the MRS Bulletin, here we emphasize the physics, materials science, novel magnetic measurements, and micromagnetics, as well as the implications of this work on emerging technologies.Magnetism, subtle in its manifestations, is electronically driven but weak compared to electrostatic interactions. It is quantum-mechanical in nature with its origins in the Pauli exclusion principle and the existence of electron spin. However, it is known for a variety of both classical and quantum-mechanical effects stemming from both short- and long-range forces. It has a wide association with what is traditionally known as “microstructure” or the morphological arrangement of phases, grains, or individual atoms themselves. These factors are in part the reason for the richness of structures and properties encountered in magnetic systems from which many useful engineering and technical applications arise. They are also in part the reason why magnetism remains poorly understood and why many fundamental questions remain unanswered.

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