Results 21 to 30 of about 15,563,102 (204)

Optical Properties of Graphene/MoS₂ Heterostructure: First Principles Calculations

Nanomaterials, 2018
The electronic structure and the optical properties of Graphene/MoS2 heterostructure (GM) are studied based on density functional theory. Compared with single-layer graphene, the bandgap will be opened; however, the bandgap will be reduced significantly ...
Bin Qiu, Xiuwen Zhao, Guichao Hu, Weiwei Yue, Junfeng Ren, Xiaobo Yuan   +5 more
doaj   +1 more source

Intermediate Band Studies of Substitutional V²⁺, Cr²⁺, and Mn²⁺ Defects in ZnTe Alloys

Applied Sciences, 2020
We present first-principles total-energy density functional calculations to study the intermediate band states of substitutional V2+, Cr2+, and Mn2+ ions in ZnTe alloys.
Jen-Chuan Tung, Bang-Wun Lin, Po-Liang Liu   +2 more
doaj   +1 more source

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, Renqun Li, Jiahe Lin, Qiubao Lin, Hongsheng He   +4 more
doaj   +1 more source

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
openaire   +4 more sources

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, Eric Bousquet, Pierre‐Eymeric Janolin   +2 more
openaire   +3 more sources

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, Takeo Oku, Atsushi Suzuki, Sakiko Fukunishi, Tomoharu Tachikawa, Tomoya Hasegawa   +5 more
doaj   +1 more source

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, Fatma Aouaini, Sébastien Lebègue   +2 more
doaj   +1 more source

Martensitic transformations: First-principles calculations combined with molecular-dynamics simulations

, 1998
. Results are presented of first-principles total-energy calculations and molecular-dynamics simulations of structural transformations in magnetic transition metal alloys like Fe 1\Gammax Ni x . While first-principles calculations allow to identify those
K. Kadau, Martensitic Transformations First-principles Calculations, H. C. Herper, P. Entel, E. Hoffmann, R. Meyer   +5 more
core   +1 more source

First-principles calculations for attosecond electron dynamics in solids

, 2020
Nonequilibrium electron dynamics in solids is an important subject from both fundamental and technological points of view. The recent development of laser technology has enabled us to study ultrafast electron dynamics in the time domain. First-principles
Shunsuke A. Sato (9023654)
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, Assa Aravindh Sasikala Devi, Johannes Nokelainen, Matti Alatalo, Bernardo Barbiellini, Tao Hu, Ulla Lassi, Kosuke Suzuki, Hiroshi Sakurai, Arun Bansil   +9 more
doaj   +1 more source