Structural and Electronic Impact of an Asymmetric Organic Ligand in Diammonium Lead Iodide Perovskites
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DOI: 10.1002/aenm.201903900
Abstract: Reduced dimensionality forms of perovskites with alternating layers of organic ligands are a promising class of materials for achieving stable perovskite solar cells. Most work until now has focused on phases utilizing two ammonium terminated… read more here.
Keywords: diammonium; impact asymmetric; electronic impact; asymmetric organic ... See more keywords
Thiophene-Fused Naphthodiphospholes: Modulation of the Structural and Electronic Properties of Polycyclic Aromatics by Precise Fusion of Heteroles.
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DOI: 10.1002/cplu.202000800
Abstract: For polycyclic aromatics with heterole-fused structures, the orientation of fused heterole rings as well as the geometry of their fused structures has a large impact on the physicochemical properties. In this study, a series of… read more here.
Keywords: polycyclic aromatics; structural electronic; electronic properties; fused naphthodiphospholes ... See more keywords
Investigation of Structural, Electronic, and Dynamic Properties of Half‐Heusler Alloys XCuB (X = Ti, Zr) by First Principles Calculations
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DOI: 10.1002/crat.202000116
Abstract: In order to find out the structural, electronic, and dynamic properties of TiCuB and ZrCuB half‐Heusler alloys, density functional theory within the generalized gradient approximation is used by Quantum Espresso package program. The lattice parameters,… read more here.
Keywords: dynamic properties; heusler alloys; electronic dynamic; structural electronic ... See more keywords
Evincing Structural, Electronic, and Magnetic Attributes of LaFe0.5A0.5O3 (A = Co, Cr, and Ti): DFT‐GGA Recapitulation
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DOI: 10.1002/crat.202000135
Abstract: In this article, density functional theory studies are being performed on LaFe0.5A0.5O3 (A = Co, Cr, and Ti) (LFAO). The structural stability of LFAO is inspected using ground state optimization, and enthalpy of formation. The… read more here.
Keywords: 5a0 5o3; electronic magnetic; magnetic attributes; structural electronic ... See more keywords
Ab initio study for the structural, electronic, magnetic, optical, and thermoelectric properties of K2OsX6 (X = Cl, Br) compounds
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DOI: 10.1002/er.5613
Abstract: Density‐functional theory based, first‐principles spin‐polarized calculations of the structural, electronic, magnetic, optical, and thermoelectric characteristics of K2OsX6 (X = Cl, Br) are presented. Structural optimization confirms the stability of these compounds in ferromagnetic phase with… read more here.
Keywords: optical thermoelectric; electronic magnetic; k2osx6 compounds; thermoelectric ... See more keywords
First‐principles study on structural, electronic, magnetic, elastic, mechanical and thermodynamic properties of Mn2PtCo Heusler alloy
Sign Up to like & getrecommendations! Published in 2021 at "International Journal of Energy Research"
DOI: 10.1002/er.6559
Abstract: The structural, electronic, magnetic, mechanical and thermodynamic properties of the Mn2PtCo Heusler alloy have been investigated in the frame work of density functional theory (DFT). The cohesive energies confirm the Cu2MnAl‐prototype structure of Mn2PtCo with… read more here.
Keywords: thermodynamic properties; mechanical thermodynamic; electronic magnetic; structural electronic ... See more keywords
Structural, electronic, magnetic and thermoelectric properties of Tl2 NbX6 (X = Cl, Br) variant perovskites calculated via density functional theory.
Sign Up to like & getrecommendations! Published in 2023 at "Journal of computational chemistry"
DOI: 10.1002/jcc.27166
Abstract: This article presents detailed structural, electronic, magnetic, and thermoelectric properties of two experimentally existing isostructural variant perovskite compounds Tl2 NbX6 (X = Cl, Br) with the help of first principles calculations. As per requirement of stability in… read more here.
Keywords: magnetic thermoelectric; structural electronic; tl2 nbx6; thermoelectric properties ... See more keywords
Structural and electronic properties of lead sulfide quantum dots from screened hybrid density functional calculations including spin–orbit coupling effects
Sign Up to like & getrecommendations! Published in 2017 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-017-2085-z
Abstract: We present in this work density functional theory calculations of the structural and electronic properties of (PbS)n nanoparticles with n = 4–32. Particular care has been taken on the correct description of their electronic structure by using… read more here.
Keywords: density functional; structural electronic; orbit coupling; electronic properties ... See more keywords
Influences of pressure on structural and electronic properties of four types of HMX
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DOI: 10.1007/s00894-019-3947-1
Abstract: The crystal and electronic structures of four polymorphs of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) from 0 to 30 GPa were investigated by using density functional theory. The obtained structural parameters based on the GGA-PBE+TS calculations are in agreement with… read more here.
Keywords: structural electronic; influences pressure; four types; types hmx ... See more keywords
Ab initio prediction of the structural, electronic and optical behavior of novel combinations of ternary perovskite oxides ATiO3 (A = Rb, Cs, Fr) using the Hubbard ‘U’ correction for optoelectronic devices
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Computational Electronics"
DOI: 10.1007/s10825-020-01571-w
Abstract: The structural and optoelectronic properties of ATiO3 (A = Rb, Cs, and Fr) perovskite oxides in the cubic phase are investigated using an ab initio method based on density functional theory. The exchange correlation function is determined by… read more here.
Keywords: optoelectronic devices; prediction structural; structural electronic; electronic optical ... See more keywords
Microscopic investigation of local structural and electronic properties of tungsten tetraboride: a superhard metallic material
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Materials Science"
DOI: 10.1007/s10853-018-3078-6
Abstract: Tungsten borides, such as tungsten tetraboride (WB4) exhibit a wide range of appealing physical properties, including superhardness, chemical inertness and electronic conductivity. Among the various tungsten borides, the most puzzling remains WB4, with its crystal… read more here.
Keywords: structural electronic; electronic properties; boron; tungsten tetraboride ... See more keywords