Results 21 to 30 of about 958,961 (292)
Two-dimensional C6X (X = P2, N2, NP) with ultra-wide bandgap and high carrier mobility
Materials Research Express, 2023 Two-dimensional (2D) materials with ultra-wide bandgap and high carrier mobility are highly promising for electronic applications. We predicted 2D C _3 P, C _3 N and C _6 NP monolayers through density-functional-theory calculations.
Xiaowei Chen +4 more
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First-principles calculations for topological quantum materials [PDF]
Nature Reviews Physics, 2021 26 pages, 7 ...
Jiewen Xiao, Binghai Yan
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Effects of Copper Substitution in Methylammonium-Based Perovskite Solar Cells
Engineering Proceedings, 2023 The addition of copper bromide to the perovskite precursor solutions increased the conversion efficiencies of the devices. On the other hand, the short-circuit current densities decreased with an increase in the added amounts of copper (Cu).
Riku Okumura +5 more
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Optimized Methodology for the Calculation of Electrostriction from First‐Principles [PDF]
Small, 2021 AbstractIn this work a new method for the calculation of the electrostrictive properties of materials using density functional theory is presented. The method relies on the thermodynamical equivalence, in a dielectric, of the quadratic mechanical responses (stress or strain) to applied electric stimulus (electric or polarization fields) to the strain ...
Daniel S. P. Tanner +2 more
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First principles calculations to investigate magnetic tetranuclear ferrous complexes
Journal of Materials Research and Technology, 2022 Spin-crossover has been intensively studied during the last past years due to the need to improve our understanding of the phenomenon and in the hope to exploit switching for data storage at the molecular level.
Saber Gueddida +2 more
doaj +1 more source
First-principles calculations of a high-pressure synthesized compound PtC [PDF]
, 2005 First-principles density-functional method is used to study the recently high-pressure synthesized compound PtC. It is confirmed by our calculations that the platinum carbide has a zinc-blende ground-state phase at zero pressure and the rock-salt ...
Jin, C. Q., Li, L. Y., Yu, W.
core +1 more source
First Principles Calculations of the Optical Response of LiNiO2
Condensed Matter, 2022 We discuss optical properties of layered Lithium Nickel oxide (LiNiO2), which is an attractive cathode material for realizing cobalt-free lithium-ion batteries, within the first-principles density functional theory (DFT) framework.
Veenavee Nipunika Kothalawala +9 more
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First Principles Calculation of the Entropy of Liquid Aluminum [PDF]
Entropy, 2019 The information required to specify a liquid structure equals, in suitable units, its thermodynamic entropy. Hence, an expansion of the entropy in terms of multi-particle correlation functions can be interpreted as a hierarchy of information measures.
Michael Widom, Michael Gao
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Calculations of Hubbard U from first-principles
, 2006 The Hubbard \emph{U} of the \emph{3d} transition metal series as well as SrVO$_{3}$, YTiO$_{3}$, Ce and Gd has been estimated using a recently proposed scheme based on the random-phase approximation.
D. Pines +6 more
core +1 more source
First-Principles Calculation of Local Atomic Polarizabilities [PDF]
The Journal of Physical Chemistry A, 2007 Common methods of determining atomic polarizabilities suffer from the inclusion of nonlocal effects such as charge polarization. A new method is described for determining fully ab initio atomic polarizabilities based on calculating the response of atomic multipoles to the local electrostatic potential.
T C, Lillestolen, R J, Wheatley
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