Showing 1-25 of 8,724 resultsfor "Index Terms":Density functional theory
"Index Terms":Density functional theory
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Investigation of the Electromagnetic Properties of Silicon Carbide in the mmWave Frequency Range Using Density Functional Theory
2024 25th International Microwave and Radar Conference (MIKON)
Year: 2024 | Conference Paper |
This study uses density functional theory (DFT) to investigate the electromagnetic (EM) properties of silicon carbide (SiC). Focuses on developing a methodology bridging the gap between nanoscale and continuum modeling. Using the SIESTA program, the crystal structure of SiC is modeled. In the simulations, the influence of the electric field in two directions was checked, revealing the anisotropic ...Show More
A Cautionary Tale of Two Basis Sets and Graphene
Computing in Science & Engineering
Cited by: Papers (8)
Density functional theory is a leading approach for simulating materials. However, the basis set used in calculations can directly affect our understanding of a material. By comparing two basis sets for graphene, this highlights an important subtle point for computational materials science and how it can affect interpretation of characterization techniques and electronic transport predictions.Show More
First Principle Simulations of Current Flow in Inorganic Molecules: Polyoxometalates (POMs)
Paven Thomas Mathew;Fengzhou Fang;Laia Vila Nadal;Lee Cronin;Vihar Georgiev
2019 Joint International EUROSOI Workshop and International Conference on Ultimate Integration on Silicon (EUROSOI-ULIS)
Year: 2019 | Conference Paper |
Cited by: Papers (2)
In this work we present a simulation study of current flow in inorganic molecular metal oxide clusters known as polyoxometalates (POMs). The simulations are carried out by using combination of the density functional theory (DFT) and non-equilibrium Green's function (NEGF) methods. To investigate the current flow in POMs, we investigate two possible ways to place the POM cluster between two gold (A...Show More
Electronic and Field Emission Properties of Carbon Nanocones: A Density Functional Theory Investigation
Chao Qun Qu;Liang Qiao;Chun Wang;Shan Sheng Yu;Wei Tao Zheng;Qing Jiang
Using density functional theory calculations, we investigate the electronic structures and field emission properties of carbon nanocones (CNCs). We find that the cohesive and formation energies for various types of CNCs are dependent on the cone angles, while the work function, local density of states, redistribution of the charge, and field emission pattern are sensitive to the morphologies of CN...Show More
H2O Absorptivity on a Fully 4-crosslinked Polyacrylamide Membrane via Density Functional Theory and Monte Carlo Calculations for Draw Solution Recovery in Forward Osmosis
Jester Itliong;Al Rey Villagracia;Hui Lin Ong;Melanie David;Nelson Arboleda;Alvin Culaba
The draw solution recovery process is a necessary step in forward osmosis systems, such as the one being applied in the dewatering of microalgae. Among the many draw solution recovery methods, the stimuli-response regeneration technique emerged to be one of the most promising in terms of energy efficiency. However, a material with an excellent capacity to absorb water would be needed for this type...Show More
Structural, Electronic and Optical Properties of CsPbBr3 and CH3NH3PbBr3: First-Principles Modeling
Mariya Kovalenko;Oleg Bovgyra;Volodymyr Kolomiets;Volodymyr Kapustianyk;Oleh Kozachenko
2021 IEEE 12th International Conference on Electronics and Information Technologies (ELIT)
Year: 2021 | Conference Paper |
Organic-inorganic hybrid perovskites have recently attracted attention as important materials for their potential ability as solar cells, light-emitting devices, and photonic applications. In this study, we focused on the investigation within density functional theory of structural, electronic, and optical properties of temperature-dependent phases of CsPbBr3 and CH3NH3PbBr3 perovskites. Changes i...Show More
Doped strontium vanadate: Computational design of a stable, low work function material
2016 IEEE International Vacuum Electronics Conference (IVEC)
Year: 2016 | Conference Paper |
Cited by: Papers (1)
In this work, we have built upon our previous discovery of strontium vanadate (SrVO3) as a new, low work function electron emission material. Using Density Functional Theory methods, we have alloyed pure SrVO3 with 46 different elements and predicted work function changes from pure SrVO3 using the oxygen 2p energy states as a bulk electronic structure descriptor. We have shown that bulk doping of ...Show More
First-Principles Study of Charged Point Defects in 4H-SiC: Accurate Formation Energies, Trap Levels, and Beyond
Haruhide Miyagi;Ulrik G. Vej-Hansen;Brad A. Wells;Jan-Niclas Luy;Christoph Zechner
2023 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD)
Year: 2023 | Conference Paper |
Cited by: Papers (1)
To accurately investigate the properties of charged defects in 4H-SiC, large-scale ab initio simulations are carried out with the QuantumATK atomic-scale modeling platform by Synopsys. For a variety of charged defects, calculations of formation energies and trap levels are performed using density functional theory with the hybrid HSE06 XC-functional and linear combination of atomic orbitals basis ...Show More
Influence of Surface Halogenation on Silane Adsorption onto Si(001) Surface for Poly-Si Epitaxy: A Density Functional Theory Study with Neural Network Potential
2023 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD)
Year: 2023 | Conference Paper |
In this study, we conducted Density Functional Theory (DFT) simulations to investigate the impact of surface halogenation on the dissociative adsorption of SiH4 on crystalline Si(001) surface. First, we examined the adsorption energetics of surface halogenation using chlorine (Cl2) molecules. The dissociative adsorption of Cl2 exhibited a high reactivity with the undercoordinated surfaces without ...Show More
Microstructure and Electron Magnetic Circular Dichroism of Antiphase Boundaries in Magnetic Oxides
2023 IEEE International Magnetic Conference - Short Papers (INTERMAG Short Papers)
Year: 2023 | Conference Paper |
A novel antiphase boundary in spinel NiFe2O4 with rock salt structure interlayers and crystal translation (1/4)a [011] is observed. The atomic configuration dependent magnetic property is comprehensively invesitaged thtough the combination of aberration-corrected scanning transmission electron microscopy, electron magnetic circular dichroism, and dynamical diffraction calculations. Inroduing of an...Show More
Density-Oriented Quantum Simulator using Block-Encoding Variational Eigensolvers
NAECON 2024 - IEEE National Aerospace and Electronics Conference
Year: 2024 | Conference Paper |
This paper presents the methods and initial results about a reconfigurable density-oriented quantum simulator, using a new block-encoding variational quantum eigensolver (BE-VQE), which is well suited to new materials and drug discovery. We first propose a modification to the traditional Variational Quantum Eigensolver (VQE), which uses block-encoded matrices instead of Pauli stings in situations ...Show More
Optimal Structure of Lanthanum-Doped Hafnium Oxide: First-Principle Modeling
2022 IEEE 23rd International Conference of Young Professionals in Electron Devices and Materials (EDM)
Year: 2022 | Conference Paper |
Cited by: Papers (2)
The atomic and electronic structure of lanthanum-doped hafnium oxide ($\left.\mathrm{HfO}_{2}: \mathrm{La}\right)$ is studied within the density functional theory simulation. $\mathrm{HfO}_{2}: \mathrm{La}$ is a promising material for resistive and ferroelectric random-access memory elements. By considering all possible spatial configurations of the oxygen vacancy and two lanthanum atoms in the ha...Show More
Zigzag antimonene nanoribbons for nanoscaled optical devices
2022 Iranian International Conference on Microelectronics (IICM)
Year: 2022 | Conference Paper |
In the present work, the electronic and optical properties of zigzag antimonene nanoribbons are investigated using density functional theory (DFT) calculations. The electronic properties of nanoribbons such as bad gap size and projected density of states are calculated. In the case of optical properties, the real and imaginary parts of the dielectric function and absorption coefficient are obtaine...Show More
Structural Stability and Electron Density Analysis of Doped Antimonene: A First-Principles Study
2022 30th International Conference on Electrical Engineering (ICEE)
Year: 2022 | Conference Paper |
In the present work, the structural stability, electronic, and magnetic properties of doped antimonene are studied in the frame work of density functional theory calculations. According to the thermodynamic parameters such as cohesive energy, binding energy, and charge transfer it can be extracted that the doped structures of antimonene are stable. The results of the band structure and the density...Show More
Cation Disorder Limited IGZO Mobility Calculation Based on the Density Functional Theory
Seung Hyo Han;Deokhwa Seo;Jun-Hwe Cha;Seiyon Kim;Mincheol Shin
2024 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD)
Year: 2024 | Conference Paper |
In this work, we present a density functional theory (DFT) based method to calculate the electrical properties of crystalline IGZO channel material. The effects of cation disorder are captured by atomic-level random cation pair switching within the DFT-generated structures. The cation disorder limited mobilities are calculated without resorting to any parameters, i.e., by directly utilizing DFT-ge...Show More
Effect of Trap on Carrier Transport in InAs FET with Al2 O3 Oxide: DFT-based NEGF simulations
2019 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD)
Year: 2019 | Conference Paper |
To accurately assess the effect of trap on the performance of field effect transistors (FETs), atom-level first-principles modeling of channel/oxide/trap and rigorous quantum mechanical transport calculations are necessary. In this work we have developed an innovative approach to solve the challenging problem efficiently. Non-equilibrium Green’s function simulation of InAs FET with a trap in the c...Show More
Modelling Photocathode Performance using Density Functional Theory
Jamie O.D. Williams;Jon S Lapington;Richard Campion;Tom Foxon
2019 IEEE Nuclear Science Symposium and Medical Imaging Conference (NSS/MIC)
Year: 2019 | Conference Paper |
Cited by: Papers (1)
The structure and composition of a crystalline material can strongly affect electronic properties such as the electron affinity and the work function. By optimising the properties of the material, it is possible to design photocathodes for a wide range of applications. Molecular beam epitaxy (MBE) provides much improved control over the composition and synthesis of a photocathode versus traditiona...Show More
Evidence for a Field-Independent Enhancement Factor in the Real Tunneling Potential Barrier of Nanotube Emitters
Caio P. de Castro;Thiago A. de Assis;Roberto Rivelino;Fernando B. Mota;Caio M C. de Castilho;Richard G. Forbes
2023 IEEE 36th International Vacuum Nanoelectronics Conference (IVNC)
Year: 2023 | Conference Paper |
Cited by: Papers (1)
We have demonstrated evidence that: (a) a constant characteristic induced field enhancement factor (FEF) can be determined from ab initio density functional theory (DFT) calculations on carbon nanotubes; and (b) this FEF adequately describes the real tunneling barrier. We have confirmed this finding in capped (6,6) armchair, (10,0) zigzag and (10,5) single walled carbon nanotubes (SWCNTs). In all ...Show More
Density functional theory calculation for carrier scattering at 4H-SiC(0001)/SiO2 interface
Kazuma Yokota;Nahoto Funaki;Mitsuharu Uemoto;Mizuho Ohmoto;Tomoya Ono
2023 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD)
Year: 2023 | Conference Paper |
Electronic structure and charrier scattering property of the 4H-SiC(0001)/SiO2 interface are investigated by the density functional theory calculations. It is found that the bonding structure with SiO2 affects the electronic structure of the interface. In addition, there are two conduction channels at the interface. The carriers flowing the channel immediately below the interface are significantly...Show More
Ab-initio quantum transport with a basis of unit-cell restricted Bloch functions and the NEGF formalism
2020 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD)
Year: 2020 | Conference Paper |
This invited contribution illustrates the theory and application of a first-principle transport methodology employing a basis set obtained directly from the Bloch functions computed with a plane wave (PW) ab-initio solver. We start from a PW density functional theory (DFT) Hamiltonian, use a unitary transformation to real space in the transport direction, and then discuss a basis of Bloch function...Show More
Theoretical Investigation of BC3 Monolayer for the Electrode of Na-ion Batteries
Keerthana Vudumula;Jasil T K;Ashish Kumar Yadav;Rohit Singh;V P Vinturaj;Sushil Kumar Pandey
2024 7th International Conference on Devices, Circuits and Systems (ICDCS)
Year: 2024 | Conference Paper |
Recently, the Boron Carbide $(\text{BC}_{3})$ material has gained more attention as the electrode of Li/Na ion batteries due to its ability to store lithium or sodium metal without ion clustering and phase separation. In this work, using the Quantum ESPRESSO tool, density functional theory (DFT) calculations were carried out to perform the structural and electrical properties of the $\text{BC}_{3}...Show More
DFT Based Analysis of HfO2 Layer Assisted NCFET for Linearity Performance
2024 IEEE Asia-Pacific Microwave Conference (APMC)
Year: 2024 | Conference Paper |
In this work, the authors conducted a performance comparison between conventional NCFET and modified NCFET, focusing on linearity parameters. Also, Density Functional Theory (DFT) based analysis on bulk-configured Silicon (Si) -substrate and HfO2 layers, evaluating parameters such as bandgap, density of states (DOS), and Hartree potential is analyzed. The findings reveal that the HfO2+Si configura...Show More
Investigation of Gold Nanoparticles Functionalized Silicon for Sensing Biomarkers of Lung Cancer Using Density Functional Theory
Bharath Chandra Swaraj Mekala;Aniruddh Bahadur Yadav;Syed Jaseem;Shaik Shama Sulthana
2024 IEEE Students Conference on Engineering and Systems (SCES)
Year: 2024 | Conference Paper |
This study investigates the potential of Silicon functionalized with gold nanoparticles in sensing major lung cancer biomarkers like Acetone, Toluene and Propanol by utilizing DFT (Density Functional Theory). Silicon functionalized with gold nanoparticles (AuNPs) combines the advantageous properties of both materials, making it highly suitable for sensing applications. Computational tools like VES...Show More
Electronic and Optical Characteristics of alfa and delta Bi2O3: A DFT Study
J. Hernández-Torres;J.F. Rivas-Silva;R. Sosa;L. Zamora-Peredo;L. García-González;R.E. Pimentel-Ramirez
2024 IEEE International Conference on Engineering Veracruz (ICEV)
Year: 2024 | Conference Paper |
The objective of this study is to investigate the structural, electronic, and optical properties of alfa - Bi2O3 and delta - Bi2O3 for optical sensing applications. The computations used density functional theory through CASTEP, which utilized the GGA correlational function and ultrasoft pseudo potential PBE. The resulting structural parameters align with the available theoretical and experimental...Show More
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