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   Articles with "structural electronic" as a keyword



Structural and Electronic Complexities of a Sulfur-Bridged Di-Iron Complex Composed of Mono- and Di-Nitrosyl Units.

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recommendations! Published in 2025 at "Advanced science"

DOI: 10.1002/advs.202513976

Abstract: The delocalized, thermodynamically stable cation, [(N2S2)Fe(NO)•Fe(NO)2]+, an adduct of mono‐nitrosyl and dinitrosyl iron units, is analyzed to address the unusual stability of the sulfur‐bridged diiron complex in its three overall redox levels, +, 0, and… read more here.

Keywords: structural electronic; mono nitrosyl; iron; electronic complexities ... See more keywords

Structural and Electronic Impact of an Asymmetric Organic Ligand in Diammonium Lead Iodide Perovskites

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recommendations! Published in 2020 at "Advanced Energy Materials"

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
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Thiophene-Fused Naphthodiphospholes: Modulation of the Structural and Electronic Properties of Polycyclic Aromatics by Precise Fusion of Heteroles.

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recommendations! Published in 2021 at "ChemPlusChem"

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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recommendations! Published in 2020 at "Crystal Research and Technology"

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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recommendations! Published in 2020 at "Crystal Research and Technology"

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

Theoretical Investigation of Structural, Electronic and Optical Properties of Cs3MoO4(HCO3) with NLO Active Functional Units

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recommendations! Published in 2024 at "European Journal of Inorganic Chemistry"

DOI: 10.1002/ejic.202400050

Abstract: Employing functional building units with microscopic second‐order NLO response has been proposed to explore high performance NLO materials. Herein, structural, electronic and optical properties of non‐centrosymmetric molybdenyl carbonate Cs3MoO4(HCO3) with NLO active functional units have… read more here.

Keywords: electronic optical; properties cs3moo4; structural electronic; cs3moo4 hco3 ... 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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recommendations! Published in 2020 at "International Journal of Energy Research"

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

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recommendations! 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.

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recommendations! 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, Electronic and Optical Properties of Altermagnet Bulk MnBr2

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recommendations! Published in 2025 at "International Journal of Quantum Chemistry"

DOI: 10.1002/qua.70031

Abstract: Spontaneous time‐reversal symmetry breaking phases are highly desirable due to their unique physical characteristics, low‐dissipation electronic and spin responses, and potential applications in information technology. Altermagnets are distinguished by their unique spin‐splitting properties that are… read more here.

Keywords: electronic optical; energy; structural electronic; mnbr2 ... See more keywords

Structural and electronic properties of lead sulfide quantum dots from screened hybrid density functional calculations including spin–orbit coupling effects

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recommendations! 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