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   Articles with "dft based" as a keyword



A DFT Based Screening of the Electronic, Structural, Transport, Thermodynamic, and Optical Features of Potassium‐based K2InAsCl6 Double Perovskites for Renewable Energies

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recommendations! Published in 2024 at "Crystal Research and Technology"

DOI: 10.1002/crat.202400184

Abstract: Nowadays, double perovskite materials are playing an exceptional role in the field of optoelectronics, spintronics, and photovoltaics as they exhibit outstanding characteristics. In the present work, a comprehensive examination of the mechanical, electrical, optical, thermal,… read more here.

Keywords: based screening; structural transport; electronic structural; k2inascl6 double ... See more keywords

DFT-Based Calculations of the Structural Stability, Electronic and Elastic Characteristics of BBi1-xSbx Ternary Ordered Alloys

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recommendations! Published in 2020 at "Journal of Electronic Materials"

DOI: 10.1007/s11664-020-08576-y

Abstract: The structural, phase stability, elastic and electronic properties of Sb-doped BBi have been systematically investigated in the zinc blende phase by means of the first-principle approach based on the density functional theory (DFT). The structural… read more here.

Keywords: stability; zinc blende; dft based; based calculations ... See more keywords

Data-Driven Approaches Can Overcome the Cost-Accuracy Trade-off in Multireference Diagnostics.

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recommendations! Published in 2020 at "Journal of chemical theory and computation"

DOI: 10.1021/acs.jctc.0c00358

Abstract: High-throughput computational screening typically employs methods (i.e., density functional theory or DFT) that can fail to describe challenging molecules, such as those with strongly correlated electronic structure. In such cases, multireference (MR) correlated wavefunction theory… read more here.

Keywords: dft based; cost accuracy; accuracy trade; based diagnostics ... See more keywords

DFT-Based Multireference Diagnostics in the Solid State: Application to Metal-Organic Frameworks.

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recommendations! Published in 2022 at "Journal of chemical theory and computation"

DOI: 10.1021/acs.jctc.2c01033

Abstract: When a many-body wave function of a system cannot be captured by a single determinant, high-level multireference (MR) methods are required to properly explain its electronic structure. MR diagnostics to estimate the magnitude of such… read more here.

Keywords: dft based; organic frameworks; metal organic; solid state ... See more keywords

Computationally Efficient DFT-Based Sampling of Ion Diffusion in Crystalline Solids

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recommendations! Published in 2025 at "Journal of Chemical Theory and Computation"

DOI: 10.1021/acs.jctc.5c00891

Abstract: We present a method for large-scale DFT-based screening of ion diffusion in crystalline solids. This is accomplished by extending the Ionic TuTraSt method to sample the potential energy surface by using single-point DFT calculations. To… read more here.

Keywords: crystalline solids; ion; ion diffusion; dft based ... See more keywords

Local Lewis Acidity of (TiO2)n (n = 7–10) Nanoparticles Characterized by DFT-Based Descriptors: Tools for Catalyst Design

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recommendations! Published in 2017 at "Journal of Physical Chemistry C"

DOI: 10.1021/acs.jpcc.7b09311

Abstract: Transition metal oxide nanoparticles are common materials in a multitude of applications including heterogeneous catalysis, solar energy harvesting, and energy storage. Understanding the particles’ interplay with their surroundings is key to their efficient usage and… read more here.

Keywords: dft based; lewis; based descriptors; tio2 nanoparticles ... See more keywords

High-Throughput DFT-Based Discovery of Next Generation Two-Dimensional (2D) Superconductors.

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recommendations! Published in 2022 at "Nano letters"

DOI: 10.1021/acs.nanolett.2c04420

Abstract: High-throughput density functional theory (DFT) calculations allow for a systematic search for conventional superconductors. With the recent interest in two-dimensional (2D) superconductors, we used a high-throughput workflow to screen over 1000 2D materials in the… read more here.

Keywords: two dimensional; dft based; high throughput; dimensional superconductors ... See more keywords
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DFT-based study of the structural, optoelectronic, mechanical and magnetic properties of Ti3AC2 (A = P, As, Cd) for coating applications

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recommendations! Published in 2022 at "RSC Advances"

DOI: 10.1039/d1ra07856a

Abstract: The first-principles approach has been used while employing the Perdew–Burke–Ernzerhof exchange-correlation functional of generalized gradient approximation (PBE-GGA) along with the Hubbard parameter to study the structural, optoelectronic, mechanical and magnetic properties of titanium-based MAX materials… read more here.

Keywords: mechanical magnetic; study structural; optoelectronic mechanical; magnetic properties ... See more keywords

A DFT-based kinetic Monte Carlo simulation of multiphase oxide-metal thin film growth

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recommendations! Published in 2024 at "Journal of Applied Physics"

DOI: 10.1063/5.0189427

Abstract: Functional thin films of nanoscale metal pillars in oxide or nitride matrices known as vertically aligned nanocomposite (VAN) have gained much interest owing to their unique strain-coupled and highly anisotropic properties. So far, the deposition… read more here.

Keywords: pillar size; based kinetic; deposition; growth ... See more keywords
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A DFT based first-principles investigation of optoelectronic and structural properties of Bi2Te2Se

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recommendations! Published in 2021 at "Physica Scripta"

DOI: 10.1088/1402-4896/abe2d2

Abstract: Bi2Te2Se is a topological insulator (TI) having conducting surface electronic states with an energy gap in the bulk electronic band structure. Such systems are promising for variety of superconducting and quantum computation related applications. In… read more here.

Keywords: dft based; electronic band; band structure; bi2te2se ... See more keywords

DFT-Based Frequency Estimation of Multiple Sinusoids

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recommendations! Published in 2022 at "IEEE Access"

DOI: 10.1109/access.2022.3145913

Abstract: An accurate frequency estimation method of multi-component sinusoidal signal in additive white Gaussian noise (AWGN) is proposed. The algorithm is implemented in the frequency domain and based on discrete Fourier transform (DFT). The maximum DFT… read more here.

Keywords: dft based; based frequency; frequency; estimation ... See more keywords