Extracting Information from a Supercell Calculation

1997 ◽  
Vol 469 ◽  
Author(s):  
W. A. Harrison
Keyword(s):  
Kinetic Energy ◽  
Conduction Band ◽  
First Principles ◽  
Local Density ◽  
Coulomb Energy ◽  
The Third ◽  
Partial Filling ◽  
Wide Range ◽  
Donor State ◽  
Supercell Calculation

ABSTRACTA number of corrections must be made to a first-principles defect supercell calculation if the results are to be of use in calculating properties of isolated defects. These are illustrated for a tetrahedral self-interstitial in silicon, which places two electrons in the conduction band. One correction arises from the familiar Coulomb enhancement of the gap relative to local-density-approximation (LDA) calculations. The second is for the capture of these electrons in a double donor state. The third arises from the extra kinetic energy of the electrons due to their partial filling of the conduction band for a finite-sized supercell. The fourth is the partial occupation of the defect resonance, lowering the kinetic energy but increasing the Coulomb energy. A model is introduced which allows estimates of each of these corrections, with parameters which can be tuned to LDA supercell calculations. It allows then prediction of a wide range of properties dependent upon the defect in question.

Nitrogen and Phosphorous Impurities in Diamond

1989 ◽  
Vol 163 ◽  
Author(s):  
Koblar Jackson ◽  
Mark R. Pederson ◽  
Joseph G. Harrison
Keyword(s):  
Conduction Band ◽  
Impurity Atom ◽  
First Principles ◽  
Local Density Approximation ◽  
Local Density ◽  
Donor Level ◽  
Density Approximation ◽  
Impurity Site ◽  
Impurity Atoms ◽  
Center Position

AbstractIn this paper we use a first-principles local density approximation-based approach to study the properties of the n-type impurities nitrogen and phosphorous in diamond. We determine impurity donor level positions of 0.90 eV and 1.09 eV, respectively for C:N and C:P, measured relative to the bottom of the conduction band. We also study the energetics of impurity atom relaxation along the <111> direction in the diamond lattice. While experimental observations indicate a trigonal distortion about the impurity site, we find the on-center position for both impurity atoms to be stable against the simple <111> relaxation.

The Colonial Documentary Film in South and South-East Asia

2017 ◽  
Keyword(s):  
East Asia ◽  
Subject Matter ◽  
Documentary Film ◽  
East Asian ◽  
South East Asia ◽  
Post Colonial ◽  
Historical Perspectives ◽  
The Third ◽  
Wide Range ◽  
Global Understanding

Writing from a wide range of historical perspectives, contributors to the anthology shed new light on historical, theoretical and empirical issues pertaining to the documentary film, in order to better comprehend the significant transformations of the form in colonial, late colonial and immediate post-colonial and postcolonial times in South and South-East Asia. In doing so, this anthology addresses an important gap in the global understanding of documentary discourses, practices, uses and styles. Based upon in-depth essays written by international authorities in the field and cutting-edge doctoral projects, this anthology is the first to encompass different periods, national contexts, subject matter and style in order to address important and also relatively little-known issues in colonial documentary film in the South and South-East Asian regions. This anthology is divided into three main thematic sections, each of which crosses national or geographical boundaries. The first section addresses issues of colonialism, late colonialism and independence. The second section looks at the use of the documentary film by missionaries and Christian evangelists, whilst the third explores the relation between documentary film, nationalism and representation.

Combining First-Principles and Data Modeling for the Accurate Prediction of the Refractive Index of Organic Polymers

2017 ◽  
Author(s):  
Mohammad Atif Faiz Afzal ◽  
Chong Cheng ◽  
Johannes Hachmann
Keyword(s):  
First Principles ◽  
Data Modeling ◽  
Accurate Prediction ◽  
Index Of Refraction ◽  
Structure Theory ◽  
Organic Polymers ◽  
Number Density ◽  
Lorenz Equation ◽  
In Silico Studies ◽  
Wide Range

Organic materials with a high index of refraction (RI) are attracting considerable interest due to their potential application in optic and optoelectronic devices. However, most of these applications require an RI value of 1.7 or larger, while typical carbon-based polymers only exhibit values in the range of 1.3–1.5. This paper introduces an efficient computational protocol for the accurate prediction of RI values in polymers to facilitate in silico studies that an guide the discovery and design of next-generation high-RI materials. Our protocol is based on the Lorentz-Lorenz equation and is parametrized by the polarizability and number density values of a given candidate compound. In the proposed scheme, we compute the former using first-principles electronic structure theory and the latter using an approximation based on van der Waals volumes. The critical parameter in the number density approximation is the packing fraction of the bulk polymer, for which we have devised a machine learning model. We demonstrate the performance of the proposed RI protocol by testing its predictions against the experimentally known RI values of 112 optical polymers. Our approach to combine first-principles and data modeling emerges as both a successful and highly economical path to determining the RI values for a wide range of organic polymers.

Duoethnography: A Polytheoretical Approach to (Re)Storing, (Re)Storying the Meanings That One Gives

2020 ◽  
pp. 396-423
Author(s):  
John Joseph Norris ◽  
Richard D. Sawyer
Keyword(s):  
Social Justice ◽  
Critical Theory ◽  
Third Space ◽  
The Third ◽  
The Core ◽  
Wide Range ◽  
Core Elements ◽  
Feminist Inquiry

This chapter summarizes the advancement of duoethnography throughout its fifteen-year history, employing examples from a variety of topics in education and social justice to provide a wide range of approaches that one may take when conducting a duoethnography. A checklist articulates what its cofounders consider the core elements of duoethnographies, additional features that may or may not be employed and how some studies purporting to be duoethnographies may not be so. The chapter indicates connections between duoethnography and a number of methodological concepts including the third space, the problematics of representation, feminist inquiry, and critical theory using published examples by several duoethnographers.

scholarly journals Energetics of mesoscale cell turbulence in two-dimensional monolayers

2021 ◽  
Vol 4 (1) ◽  
Author(s):  
Shao-Zhen Lin ◽  
Wu-Yang Zhang ◽  
Dapeng Bi ◽  
Bo Li ◽  
Xi-Qiao Feng
Keyword(s):  
Kinetic Energy ◽  
Tumor Metastasis ◽  
Cell Types ◽  
Boltzmann Distribution ◽  
Scaling Exponent ◽  
Biological Processes ◽  
Two Dimensional ◽  
Cell Monolayers ◽  
Wide Range ◽  
Epithelial Cell Monolayers

AbstractInvestigation of energy mechanisms at the collective cell scale is a challenge for understanding various biological processes, such as embryonic development and tumor metastasis. Here we investigate the energetics of self-sustained mesoscale turbulence in confluent two-dimensional (2D) cell monolayers. We find that the kinetic energy and enstrophy of collective cell flows in both epithelial and non-epithelial cell monolayers collapse to a family of probability density functions, which follow the q-Gaussian distribution rather than the Maxwell–Boltzmann distribution. The enstrophy scales linearly with the kinetic energy as the monolayer matures. The energy spectra exhibit a power-decaying law at large wavenumbers, with a scaling exponent markedly different from that in the classical 2D Kolmogorov–Kraichnan turbulence. These energetic features are demonstrated to be common for all cell types on various substrates with a wide range of stiffness. This study provides unique clues to understand active natures of cell population and tissues.

Magnetic Properties of Embedded Rh Clusters in Ni Matrix

1995 ◽  
Vol 384 ◽  
Author(s):  
Zhi-Qiang Li ◽  
Yuichi Hashi ◽  
Jing-Zhi Yu ◽  
Kaoru Ohno ◽  
Yoshiyuki Kawazoe
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Density Functional ◽  
Local Density ◽  
Magnetic Moments ◽  
Functional Formalism ◽  
Rhodium Clusters ◽  
Spin Polarized ◽  
Local Density Functional

ABSTRACTThe electronic structure and magnetic properties of rhodium clusters with sizes of 1 - 43 atoms embedded in the nickel host are studied by the first-principles spin-polarized calculations within the local density functional formalism. Single Rh atom in Ni matrix is found to have magnetic moment of 0.45μB. Rh13 and Rhl 9 clusters in Ni matrix have lower magnetic moments compared with the free ones. The most interesting finding is tha.t Rh43 cluster, which is bulk-like nonmagnetic in vacuum, becomes ferromagnetic when embedded in the nickel host.

scholarly journals Surface kinetic energy transfer in surface quasi-geostrophic flows

2008 ◽  
Vol 604 ◽  
pp. 165-174 ◽  
Author(s):  
XAVIER CAPET ◽  
PATRICE KLEIN ◽  
BACH LIEN HUA ◽  
GUILLAUME LAPEYRE ◽  
JAMES C. MCWILLIAMS
Keyword(s):  
Kinetic Energy ◽  
Surface Velocity ◽  
Small Scale ◽  
Surface Dynamics ◽  
Spectral Flux ◽  
Advection Term ◽  
Wide Range ◽  
Geostrophic Flows ◽  
Scale Range ◽  
Density Variance

The relevance of surface quasi-geostrophic dynamics (SQG) to the upper ocean and the atmospheric tropopause has been recently demonstrated in a wide range of conditions. Within this context, the properties of SQG in terms of kinetic energy (KE) transfers at the surface are revisited and further explored. Two well-known and important properties of SQG characterize the surface dynamics: (i) the identity between surface velocity and density spectra (when appropriately scaled) and (ii) the existence of a forward cascade for surface density variance. Here we show numerically and analytically that (i) and (ii) do not imply a forward cascade of surface KE (through the advection term in the KE budget). On the contrary, advection by the geostrophic flow primarily induces an inverse cascade of surface KE on a large range of scales. This spectral flux is locally compensated by a KE source that is related to surface frontogenesis. The subsequent spectral budget resembles those exhibited by more complex systems (primitive equations or Boussinesq models) and observations, which strengthens the relevance of SQG for the description of ocean/atmosphere dynamics near vertical boundaries. The main weakness of SQG however is in the small-scale range (scales smaller than 20–30 km in the ocean) where it poorly represents the forward KE cascade observed in non-QG numerical simulations.

Structural, elastic and thermodynamic properties of A15-type compounds V3X (X = Ir, Pt and Au) from first-principles calculations

2016 ◽  
Vol 30 (35) ◽  
pp. 1650414 ◽  
Author(s):  
Mingliang Wang ◽  
Zhe Chen ◽  
Dong Chen ◽  
Cunjuan Xia ◽  
Yi Wu
Keyword(s):  
Thermodynamic Properties ◽  
Debye Temperature ◽  
First Principles ◽  
Density Functional ◽  
Coefficient Of Thermal Expansion ◽  
Local Density ◽  
Debye Model ◽  
First Principles Calculations ◽  
Generalized Gradient ◽  
Experimental Values

The structural, elastic and thermodynamic properties of the A15 structure V3Ir, V3Pt and V3Au were studied using first-principles calculations based on the density functional theory (DFT) within generalized gradient approximation (GGA) and local density approximation (LDA) methods. The results have shown that both GGA and LDA methods can process the structural optimization in good agreement with the available experimental parameters in the compounds. Furthermore, the elastic properties and Debye temperatures estimated by LDA method are typically larger than the GGA methods. However, the GGA methods can make better prediction with the experimental values of Debye temperature in V3Ir, V3Pt and V3Au, signifying the precision of the calculating work. Based on the E–V data derived from the GGA method, the variations of the Debye temperature, coefficient of thermal expansion and heat capacity under pressure ranging from 0 GPa to 50 GPa and at temperature ranging from 0 K to 1500 K were obtained and analyzed for all compounds using the quasi-harmonic Debye model.

ELECTRONIC STRUCTURE AND OPTICAL PROPERTIES OF CRYSTALLINE C60

1992 ◽  
Vol 06 (06) ◽  
pp. 309-321 ◽  
Author(s):  
W.Y. CHING ◽  
MING-ZHU HUANG ◽  
YONG-NIAN XU ◽  
FANQI GAN
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Optical Spectrum ◽  
Local Density ◽  
Low Dielectric Constant ◽  
Experimental Measurements ◽  
Absorption Bands ◽  
Low Dielectric ◽  
Good Agreement

The electronic structure and optical properties of crystalline C 60 and their pressure dependence have been studied by first-principles local density calculations. It is shown that fcc C 60 has a low dielectric constant and an optical spectrum rich in structures. The spectrum shows five disconnected absorption bands in the 1.4 to 7.0 eV region with sharp structures in each band that can be attributed to critical point transitions. This is a manifestation of the localized molecular structure coupled with long range crystalline order unique to the C 60 crystal. At a sufficient high pressure, the structures in the optical spectrum start to merge due to the merging of the bands. These results are in good agreement with some recent experimental measurements.

Stability and Structures of Constitutional Defects in Nonstoichiometric Intermetallic Compounds by First-Principles Calculations

2005 ◽  
Vol 475-479 ◽  
pp. 3111-3114
Author(s):  
Masataka Mizuno ◽  
Hideki Araki ◽  
Yasuharu Shirai
Keyword(s):  
Intermetallic Compounds ◽  
First Principles ◽  
Electronic Structures ◽  
Stoichiometric Composition ◽  
Electronic Structure Calculations ◽  
First Principles Calculations ◽  
Compositional Dependence ◽  
Wide Range ◽  
Formation Energies ◽  
Structure Calculations

Some of intermetallic compounds exist in a wide range of concentration around the stoichiometric composition. First-principles electronic structure calculations have been performed for constitutional defects in non-stoichiometric CoAl and CoTi in order to investigate their stabilities and structural relaxations induced by constitutional defects. For the evaluation of stabilities of constitutional defects, the compositional dependence curves both of formation energies and of lattice parameters are obtained by the calculations employing supercells in various sizes. The lattice relaxations around constitutional defects are discussed by analyzing the change in electronic structures induced by constitutional defects.

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