Strong Structure Band Gap Relation in Semiconductors: Implications for Computational Band Gap Prediction

2014 ◽  
Vol 1704 ◽  
Author(s):  
David H. Foster ◽  
Guenter Schneider
Keyword(s):  
Band Gap ◽  
Structure Prediction ◽  
Structural Parameters ◽  
Lattice Relaxation ◽  
Valence Band Maximum ◽  
Hybrid Functional ◽  
Relaxation Methods ◽  
Copper Chalcogenide ◽  
The Mean ◽  
Better Than

ABSTRACTStructure prediction for novel materials requires computationally inexpensive lattice relaxation methods. Prediction of the band gap and excited state properties depends on the accuracy of the relaxations and the sensitivity of the band edges to structural parameters. We examine the relaxation performance of common relaxation methods for several members of the type IB3-V-VI4 copper chalcogenide semiconductors, which have become of recent interest for potential photovoltaic and thermoelectric applications. These materials are members of a larger family of materials, composed of type IB and type VI elements and additional elements acting as cations, which contains structures as complex as Cu12Sb4S13 (tetrahedrite) and may benefit from materials prediction studies. Examining Cu3PS4, Cu3PSe4, Cu3AsS4, and Cu3AsSe4, we find that relaxation induced structural errors cause subsequently calculated band gap values Eg to deviate by as much as 0.6 eV from values obtained using experimentally determined structures. Using the HSE06 hybrid functional we find that the complex V/VI* anti-bonding character of the conduction band minimum creates a band gap sensitivity of order 10 eV/Å to the mean V-VI distance 〈V-VI〉. A weaker correlation between Eg and 〈IB-VI〉 exists due to the Cu-d/Ch-p* character of the valence band maximum (Ch = S, Se). Type IB-III-VI2 materials are known to have similar properties and we include CuInSe2, CuAlS2, and CuAlSe2. Regarding structural relaxation accuracy, we find that GGA+U and meta-GGA functional MS2 typically perform better than GGA (PBE) or PBEsol, but not as well as the much more expensive HSE functional.

scholarly journals Brain capillary structures of schizophrenia cases and controls show a correlation with their neuron structures

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Rino Saiga ◽  
Masayuki Uesugi ◽  
Akihisa Takeuchi ◽  
Kentaro Uesugi ◽  
Yoshio Suzuki ◽  
...  
Keyword(s):  
Blood Vessels ◽  
Structural Parameters ◽  
Three Dimensional ◽  
Superior Temporal Gyrus ◽  
Anterior Cingulate ◽  
Dimensional Structure ◽  
Constant Diameter ◽  
The Mean ◽  
Cartesian Coordinate ◽  
Micrometer Scale

AbstractBrain blood vessels constitute a micrometer-scale vascular network responsible for supply of oxygen and nutrition. In this study, we analyzed cerebral tissues of the anterior cingulate cortex and superior temporal gyrus of schizophrenia cases and age/gender-matched controls by using synchrotron radiation microtomography or micro-CT in order to examine the three-dimensional structure of cerebral vessels. Over 1 m of cerebral blood vessels was traced to build Cartesian-coordinate models, which were then used for calculating structural parameters including the diameter and curvature of the vessels. The distribution of vessel outer diameters showed a peak at 7–9 μm, corresponding to the diameter of the capillaries. Mean curvatures of the capillary vessels showed a significant correlation to the mean curvatures of neurites, while the mean capillary diameter was almost constant, independent of the cases. Our previous studies indicated that the neurites of schizophrenia cases are thin and tortuous compared to controls. The curved capillaries with a constant diameter should occupy a nearly constant volume, while neurons suffering from neurite thinning should have reduced volumes, resulting in a volumetric imbalance between the neurons and the vessels. We suggest that the observed structural correlation between neurons and blood vessels is related to neurovascular abnormalities in schizophrenia.

scholarly journals Tunable Low Frequency Band Gap and Waveguide of Phononic Crystal Plates with Different Filling Ratio

Crystals ◽  
2021 ◽  
Vol 11 (7) ◽  
pp. 828
Author(s):  
Shaobo Zhang ◽  
Jiang Liu ◽  
Hongbo Zhang ◽  
Shuliang Wang
Keyword(s):  
Band Gap ◽  
Composite Structure ◽  
Structural Parameters ◽  
Phononic Crystal ◽  
Low Frequency ◽  
Filling Ratio ◽  
Height Ratio ◽  
Road Vehicles ◽  
Aluminum Base ◽  
Gap Width

Aiming at solving the NVH problem in vehicles, a novel composite structure is proposed. The new structure uses a hollow-stub phononic-crystal with filled cylinders (HPFC) plate. Any unit in the plate consists of a lead head, a silicon rubber body, an aluminum base as outer column and an opposite arranged inner pole. The dispersion curves are investigated by numerical simulations and the influences of structural parameters are discussed, including traditional hollow radius, thickness, height ratio, and the new proposed filling ratio. Three new arrays are created and their spectrum maps are calculated. In the dispersion simulation results, new branches are observed. The new branches would move towards lower frequency zone and the band gap width enlarges as the filling ratio decreases. The transmission spectrum results show that the new design can realize three different multiplexing arrays for waveguides and also extend the locally resonant sonic band gap. In summary, the proposed HPFC structure could meet the requirement for noise guiding and filtering. Compared to a traditional phononic crystal plate, this new composite structure may be more suitable for noise reduction in rail or road vehicles.

scholarly journals Role of Bi3+ ions on structural, optical, photoluminescence and electrical performance of Cd0.9-xZn0.1BixS QDs

2021 ◽  
Vol 3 (7) ◽  
Author(s):  
A. Krishnamoorthy ◽  
P. Sakthivel ◽  
I. Devadoss ◽  
V. M. Anitha Rajathi
Keyword(s):  
Band Gap ◽  
Optical Band Gap ◽  
Optical Transmittance ◽  
Electrical Performance ◽  
Chemical Route ◽  
Red Emission ◽  
The Mean ◽  
Cubic Structure ◽  
Cyclic Voltammetry Analysis

AbstractIn this work, the Cd0.9-xZn0.1BixS QDs with different compositions of Bi3+ ions (0 ≤ x ≤ 0.05) were synthesized using a facile chemical route. The prepared QDs were characterized for analyzing the structural, morphological, elemental, optical, band gap, photoluminescence and electrochemical properties. XRD results confirmed that the Cd0.9-xZn0.1BixS QDs have a cubic structure. The mean crystallite size was increased from ~ 2 to ~ 5 nm for the increase of Bi3+ ions concentration. The optical transmittance behavior was decreased with increasing Bi3+ ions. The scanning electron microscope images showed that the prepared QDs possessed agglomerated morphology and the EDAX confirmed the presence of doped elements as per stoichiometry ratio. The optical band gap was slightly blue-shifted for initial substitution (Bi3+  = 1%) of Bi3+ ions and red-shifted for further increase of Bi3+ compositions. The optical band gap was ranged between 3.76 and 4.0 eV. High intense red emission was received for Bi3+ (1%) doped Zn:CdS QDs. The red emission peaks were shifted to a higher wavelength side due to the addition of Bi3+ ions. The PL emission on UV-region was raised for Bi3+ (1%) and it was diminished. Further, a violet (422 nm) and blue (460 nm) emission were received for Bi3+ ions doping. The cyclic voltammetry analysis showed that Bi3+ (0%) possessed better electrical properties than other compositions of Bi3+ ions.

Quantitative analysis of static equilibrium in women after mastectomy

2014 ◽  
Vol 14 (1) ◽  
pp. 81-87
Author(s):  
Maciej Rachwał ◽  
Justyna Drzał-Grabiec ◽  
Katarzyna Walicka-Cupryś ◽  
Aleksandra Truszczyńska
Keyword(s):  
Mean Amplitude ◽  
Control Group ◽  
Foot Pressure ◽  
Locomotor System ◽  
Center Of Foot Pressure ◽  
The Mean ◽  
Almost All ◽  
Posture Stability ◽  
Mastectomy Group ◽  
Better Than

Abstract Background: The post-mastectomy changes to the locomotor system are related to the scar and adhesion or to the lymphatic edema after amputation which, in turn, lead to local and global distraction of the work of the muscles. These changes lead to body statics disturbance that changes the projection of the center of gravity and worsens motor response due to changing of the muscle sensitivity. Objective: The aim of the study was to evaluate the static balance of women after undergoing mastectomy. Methods: The study included 150 women, including 75 who underwent mastectomy (mean age: 60±7.6) years, mean body mass index (BMI): 26 (±3.6) kg/m2) and 75 who were placed in the control group with matched age and BMI. The study was conducted using a tensometric platform. Results: Statistically significant differences were found for almost all parameters between the post-mastectomy group and group of healthy women, regarding center of foot pressure (COP) path length in the Y and X axes and the mean amplitude of COP. Conclusions: First, the findings revealed that balance in post-mastectomy women is significantly better than in the control group. Second, physiotherapeutic treatment of post-mastectomy women may have improved their posture stability compared with their peers.

scholarly journals Heterobeltiosis in French Marigold (Tagetes patula L.)

2016 ◽  
Vol 8 (8) ◽  
pp. 182
Author(s):  
Kanwar Priyanaka ◽  
Y. C. Gupta ◽  
S. R. Dhiman ◽  
R. K. Dogra ◽  
Sharma Madhu ◽  
...  
Keyword(s):  
Rainy Season ◽  
Quantitative Traits ◽  
Block Design ◽  
Tagetes Patula ◽  
Male Sterile ◽  
Randomized Block Design ◽  
Parental Material ◽  
The Mean ◽  
Parental Lines ◽  
Better Than

<p>The studies on heterosis were carried with four male sterile lines namely; ms<sub>7</sub>, ms<sub>8</sub>, ms<sub>9,</sub> ms<sub>10</sub> and 18 diverse pollinators as tester by using line × tester crossing programme. The 72 F<sub>1</sub> hybrids were produced and evaluated along with 22 parental lines during summer 2009 and rainy season 2009 in Randomized Block Design. Observations were recorded on nine quantitative traits during both the seasons. Highly significant variances for all the traits indicated the sufficient variability in the parental material for all the characters under study. The performance of F<sub>1</sub> hybrids was much better than the mean performance of parents during both the crop seasons. Appreciable heterosis was observed in all the characters, except flower weight in summer and plant height in rainy season.</p>

Structure prediction of an S-layer protein by the mean force method

2008 ◽  
Vol 128 (6) ◽  
pp. 065106 ◽  
Author(s):  
C. Horejs ◽  
D. Pum ◽  
U. B. Sleytr ◽  
R. Tscheliessnig
Keyword(s):  
Structure Prediction ◽  
Force Method ◽  
The Mean

The Race for Online Reputation: Implications for Platforms, Firms, and Consumers

2021 ◽  
Author(s):  
Mingwen Yang ◽  
Zhiqiang (Eric) Zheng ◽  
Vijay Mookerjee
Keyword(s):  
Adverse Event ◽  
Marketing Mix ◽  
Digital Economy ◽  
The Other ◽  
The Mean ◽  
The Absolute ◽  
The Cost ◽  
Online Reputation ◽  
Better Than

Online reputation has become a key marketing-mix variable in the digital economy. Our study helps managers decide on the effort they should use to manage online reputation. We consider an online reputation race in which it is important not just to manage the absolute reputation, but also the relative rating. That is, to stay ahead, a firm should try to have ratings that are better than those of its competitors. Our findings are particularly significant for platform owners (such as Expedia or Yelp) to strategically grow their base of participating firms: growing the middle of the market (firms with average ratings) is the best option considering the goals of the platform and the other stakeholders, namely incumbents and consumers. For firms, we find that they should increase their effort when the mean market rating increases. Another key insight for firms is that, sometimes, adversity can come disguised as an opportunity. When an adverse event strikes the industry (such as a reduction in sales margin or an increase in the cost of effort), a firm’s profit can increase if it can manage this event better than its competitors.

Important factors in the tracking of tropical cyclones in operational models

2021 ◽  
Author(s):  
Timothy Marchok
Keyword(s):  
Geophysical Fluid Dynamics Laboratory ◽  
Surface Layers ◽  
Individual Parameter ◽  
Near Surface ◽  
Parameter Configuration ◽  
Multiple Variables ◽  
The Mean ◽  
Tropical Cyclone Center ◽  
Multiple Configurations ◽  
Better Than

AbstractMultiple configurations of the Geophysical Fluid Dynamics Laboratory vortex tracker are tested to determine a setup that produces the best representation of a model forecast tropical cyclone center fix for the purpose of providing track guidance with the highest degree of accuracy and availability. Details of the tracking algorithms are provided, including descriptions of both the Barnes analysis used for center-fixing most variables and a separate scheme used for center-fixing wind circulation. The tracker is tested by running multiple configurations on all storms from the 2015-2017 hurricane seasons in the Atlantic and eastern Pacific Basins using forecasts from two operational National Weather Service models, the Global Forecast System (GFS) and the Hurricane Weather Research and Forecast (HWRF) model. A configuration that tracks only 850 mb geopotential height has the smallest forecast track errors of any configuration based on an individual parameter. However, a configuration composed of the mean of eleven parameters outperforms any of the configurations that are based on individual parameters. Configurations composed of subsets of the eleven parameters and including both mass and momentum variables provide results comparable to or better than the full 11-parameter configuration. In particular, a subset configuration with thickness variables excluded generally outperforms the 11-parameter mean, while one composed of variables from only the 850 mb and near-surface layers performs nearly as well as the 11-parameter mean. Tracker configurations composed of multiple variables are more reliable in providing guidance through the end of a forecast period than are tracker configurations based on individual parameters.

Band Structure and Thermoelectric Properties of Ni(x)Zn(1-x)Fe2O4

2021 ◽  
Vol 317 ◽  
pp. 28-34
Author(s):  
Joon Hoong Lim
Keyword(s):  
Thermal Conductivity ◽  
Electrical Conductivity ◽  
Band Structure ◽  
Seebeck Coefficient ◽  
Band Gap ◽  
Thermoelectric Properties ◽  
Xrd Analysis ◽  
Valence Band Maximum ◽  
Solid State Method ◽  
Ni Content

Thermoelectric materials has made a great potential in sustainable energy industries, which enable the energy conversion from heat to electricity. The band structure and thermoelectric properties of Ni(x)Zn(1-x)Fe2O4 have been investigated. The bulk pellets were prepared from analytical grade ZnO, NiO and Fe2O3 powder using solid-state method. It was possible to obtain high thermoelectric properties of Ni(x)Zn(1-x)Fe2O4 by controlling the ratios of dopants and the sintering temperature. XRD analysis showed that the fabricated samples have a single phase formation of cubic spinel structure. The thermoelectric properties of Ni(x)Zn(1-x)Fe2O4 pellets improved with increasing Ni. The electrical conductivity of Ni(x)Zn(1-x)Fe2O4 pellets decreased with increasing Ni content. The electrical conductivity of Ni(x)Zn(1-x)Fe2O4 (x = 0.0) is (0.515 x10-3 Scm-1). The band structure shows that ZnxCu1-xFe2O4 is an indirect band gap material with the valence band maximum (VBM) at M and conduction band minimum (CBM) at A. The band gap of Ni(x)Zn(1-x)Fe2O4 increased with increasing Ni content. The increasing band gap correlated with the lower electrical conductivity. The thermal conductivity of Ni(x)Zn(1-x)Fe2O4 pellets decreased with increasing Ni content. The presence of Ni served to decrease thermal conductivity by 8 Wm-1K-1 over pure samples. The magnitude of the Seebeck coefficient for Ni(x)Zn(1-x)Fe2O4 pellets increased with increasing amounts of Ni. The figure of merit for Ni(x)Zn(1-x)Fe2O4 pellets and thin films was improved by increasing Ni due to its high Seebeck coefficient and low thermal conductivity.

scholarly journals Day-Ahead Forecasting of Hourly Photovoltaic Power Based on Robust Multilayer Perception

2018 ◽  
Vol 10 (12) ◽  
pp. 4863 ◽  
Author(s):  
Chao Huang ◽  
Longpeng Cao ◽  
Nanxin Peng ◽  
Sijia Li ◽  
Jing Zhang ◽  
...  
Keyword(s):  
Power Plants ◽  
Mean Squared Error ◽  
Absolute Error ◽  
Multilayer Perception ◽  
Squared Error ◽  
The Mean ◽  
Effectiveness And Efficiency ◽  
Mlp Network ◽  
Grid Operation ◽  
Better Than

Photovoltaic (PV) modules convert renewable and sustainable solar energy into electricity. However, the uncertainty of PV power production brings challenges for the grid operation. To facilitate the management and scheduling of PV power plants, forecasting is an essential technique. In this paper, a robust multilayer perception (MLP) neural network was developed for day-ahead forecasting of hourly PV power. A generic MLP is usually trained by minimizing the mean squared loss. The mean squared error is sensitive to a few particularly large errors that can lead to a poor estimator. To tackle the problem, the pseudo-Huber loss function, which combines the best properties of squared loss and absolute loss, was adopted in this paper. The effectiveness and efficiency of the proposed method was verified by benchmarking against a generic MLP network with real PV data. Numerical experiments illustrated that the proposed method performed better than the generic MLP network in terms of root mean squared error (RMSE) and mean absolute error (MAE).

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