Results 21 to 30 of about 952,884 (290)

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

Magnetic properties of Quantum Corrals from first principles calculations [PDF]

, 2004
We present calculations for electronic and magnetic properties of surface states confined by a circular quantum corral built of magnetic adatoms (Fe) on a Cu(111) surface.
B L Györffy, B Lazarovits, B Újfalussy, Bode M, Bruno P P H Dederichs P Grünberg W Zinn, Crommie M F, Crommie M F, Doron E, Fiete G A, Kliewer J, L Szunyogh, P Weinberger, Vosko S H, Wang S, Weinberger P   +14 more
core   +1 more source

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

Unusual Compression Behavior of Columbite TiO2 via First-Principles Calculations [PDF]

, 2010
The physical mechanisms behind the reduction of the bulk modulus of a high-pressure cubic TiO2 phase are confirmed by first-principles calculations.
Dong, Xiao, Qian, Guang-Rui, Tian, Yonjun, Wang, Hui-Tian, Zhang, Lixin, Zhou, Xiang-Feng   +5 more
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

First-Principles Calculations at Constant Polarization

, 2005
We develop an exact formalism for performing first-principles calculations for insulators at fixed electric polarization. As shown by Sai, Rabe, and Vanderbilt (SRV) [N. Sai, K. M. Rabe, and D. Vanderbilt, Phys. Rev.
David Vanderbilt, Oswaldo Diéguez, S. Sawada   +2 more
core   +1 more source

First Principles Calculations of Spin-Dependent Conductance of Graphene Flakes [PDF]

, 2008
Using ab initio density functional theory and quantum transport calculations based on nonequilibrium Green's function formalism we study structural, electronic, and transport properties of hydrogen-terminated short graphene nanoribbons (graphene flakes ...
Sahin, Hasan, Senger, Ramazan Tugrul
core   +2 more sources