DFT-Based Calculations of the Structural Stability, Electronic and Elastic Characteristics of BBi1-xSbx Ternary Ordered Alloys
Sign Up to like & getrecommendations! 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.
Sign Up to like & getrecommendations! 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.
Sign Up to like & getrecommendations! 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
Local Lewis Acidity of (TiO2)n (n = 7–10) Nanoparticles Characterized by DFT-Based Descriptors: Tools for Catalyst Design
Sign Up to like & getrecommendations! 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.
Sign Up to like & getrecommendations! 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
DFT-based study of the structural, optoelectronic, mechanical and magnetic properties of Ti3AC2 (A = P, As, Cd) for coating applications
Sign Up to like & getrecommendations! 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 first-principles investigation of optoelectronic and structural properties of Bi2Te2Se
Sign Up to like & getrecommendations! 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
Sign Up to like & getrecommendations! 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
A Novel DFT-Based Scheme for PAPR Reduction in FBMC/OQAM Systems
Sign Up to like & getrecommendations! Published in 2021 at "IEEE Wireless Communications Letters"
DOI: 10.1109/lwc.2020.3024179
Abstract: In this letter, a novel discrete Fourier transform (DFT)-based scheme is proposed for peak to average power ratio (PAPR) reduction in filter-bank multicarrier with offset quadrature amplitude modulation (FBMC/OQAM) systems. The key idea is the… read more here.
Keywords: oqam systems; based scheme; papr reduction; fbmc oqam ... See more keywords
Modified DFT-Based Phasor Estimation Algorithms for Numerical Relaying Applications
Sign Up to like & getrecommendations! Published in 2018 at "IEEE Transactions on Power Delivery"
DOI: 10.1109/tpwrd.2017.2738621
Abstract: In this paper, new modifications of the conventional full-cycle and half-cycle discrete Fourier transform (DFT)-based phasor estimation algorithms are proposed. The key idea is to combine two consecutive outputs of their real and imaginary part… read more here.
Keywords: phasor estimation; dft based; based phasor; estimation algorithms ... See more keywords
DFT based study on structural stability and transport properties of Sr3AsN: A potential thermoelectric material
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Materials Research"
DOI: 10.1557/jmr.2019.146
Abstract: read more here.
Keywords: stability transport; transport properties; dft based; based study ... See more keywords