Results 21 to 30 of about 4,907 (256)

Atomic Charges and Electron Density Partitioning [PDF]

Australian Journal of Physics, 1985
Atomic charges are derived from two dissimilar methods of partitioning the electron density of diatomic molecules. The results given by both methods are similar, with the exception of those for molecules containing lithium; factors responsible for this discrepancy are explored.
EN Maslen, MA Spackman
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Theoretical and Experimental Electrostatic Potential around the m-Nitrophenol Molecule

Molecules, 2015
This work concerns a comparison of experimental and theoretical results of the electron charge density distribution and the electrostatic potential around the m-nitrophenol molecule (m-NPH) known for its interesting physical characteristics.
Mokhtaria Drissi, Nadia Benhalima, Youcef Megrouss, Rahmani Rachida, Abdelkader Chouaih, Fodil Hamzaoui   +5 more
doaj   +1 more source

Competing electronic states emerging on polar surfaces

Nature Communications, 2022
Defect-free surfaces with excess charge are typically described as a homogeneous 2D electron gas. Here, in contrast, the authors find that the KTaO3(001) surface hosts a charge density wave coexisting with a pattern of electron polarons, highly localized
Michele Reticcioli, Zhichang Wang, Michael Schmid, Dominik Wrana, Lynn A. Boatner, Ulrike Diebold, Martin Setvin, Cesare Franchini   +7 more
doaj   +1 more source

Electronic charge densities for ZnS in the wurtzite and zincblende structures [PDF]

Journal of Physics C: Solid State Physics, 1973
Using the Empirical Pseudopotential Method electronic charge densities are calculated as a function of position in the unit cell for ZnS in a zincblende and ideal wurtzite structure. A comparison of the charge densities reveals the presence of a net polarization in the ideal wurtzite structure.
Joannopoulos, John D., Cohen, Marvin L.
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Pseudopotential Calculations of Electronic Charge Densities in Seven Semiconductors [PDF]

Physical Review B, 1971
Electronic charge densities are calculated as a function of position in the unit cell for seven diamond and zinc-blende semiconductors using wave functions derived from pseudopotential band-structure calculations. Detailed plots of the charge density are presented in the (110) plane for each valence band of Ge, GaAs, and ZnSe and for the sum of the ...
Walter, John P., Cohen, Marvin L.
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Electronic band structures and charge densities of NbC and NbN [PDF]

Physical Review B, 1974
We present nonlocal-pseudopotential calculations of the electronic band structures and charge densities of NbC and NbN. The major contribution to the charge density of the bands near the Fermi energy comes from C or N $4p$ states. The charge density for the first partially filled Nb $4d$ band and the shape of the Fermi surface for this band are also ...
Chadi, D.J., Cohen, Marvin L.
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Short-range correlations and the charge density

Physics Letters B, 2019
Sophisticated high-energy and large momentum-transfer scattering experiments combined with ab-initio calculations can reveal the short-distance behavior of nucleon pairs in nuclei.
Ronen Weiss, Axel Schmidt, Gerald A. Miller, Nir Barnea   +3 more
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Thermodynamic behavior of correlated electron-hole fluids in van der Waals heterostructures

Nature Communications, 2023
Coupled two-dimensional electron-hole bilayers provide a unique platform to study strongly correlated Bose-Fermi mixtures in condensed matter. Electrons and holes in spatially separated layers can bind to form interlayer excitons, composite Bosons ...
Ruishi Qi, Andrew Y. Joe, Zuocheng Zhang, Yongxin Zeng, Tiancheng Zheng, Qixin Feng, Jingxu Xie, Emma Regan, Zheyu Lu, Takashi Taniguchi, Kenji Watanabe, Sefaattin Tongay, Michael F. Crommie, Allan H. MacDonald, Feng Wang   +14 more
doaj   +1 more source

Island-Type Graphene-Nanotube Hybrid Structures for Flexible and Stretchable Electronics: In Silico Study

Micromachines, 2023
Using the self-consistent charge density functional tight-binding (SCC-DFTB) method, we study the behavior of graphene-carbon nanotube hybrid films with island topology under axial deformation.
Michael M. Slepchenkov, Pavel V. Barkov, Olga E. Glukhova   +2 more
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Accuracy of charge densities in electronic structure calculations

The Journal of Chemical Physics
Accurate charge densities are essential for reliable electronic structure calculations because they significantly impact predictions of various chemical properties and, in particular, according to the Hellmann–Feynman theorem, atomic forces. This study examines the accuracy of charge densities obtained from different density functional theory (DFT ...
Moritz Gubler, Moritz R. Schäfer, Jörg Behler, Stefan Goedecker   +3 more
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