Results 41 to 50 of about 174,741 (346)

Orbital-selective charge-density wave in TaTe4

npj Quantum Materials, 2023
TaTe4, a metallic charge-density wave (CDW) material discovered decades ago, has attracted renewed attention due to its rich interesting properties, such as pressure-induced superconductivity and candidate nontrivial topological phase.
R. Z. Xu, X. Du, J. S. Zhou, X. Gu, Q. Q. Zhang, Y. D. Li, W. X. Zhao, F. W. Zheng, M. Arita, K. Shimada, T. K. Kim, C. Cacho, Y. F. Guo, Z. K. Liu, Y. L. Chen, L. X. Yang   +15 more
doaj   +1 more source

Accurate ab initio calculation of molecular constants

Journal of Research of the National Institute of Standards and Technology, 1998
Molecular constants have been computed for the ground states 2∏ of 17OH and 1Σ of 107AgH+. The valence-bond method and advanced computational technique were used to perform all-electron ab initio calculation of molecular electronic structures. The basic idea behind the model is to introduce the molecular wave functions in terms of Hartree-Fock many ...
Kotochigova, S., Tupitsyn, I.
openaire   +2 more sources

Ab-initio Green’s Functions Calculations of Atoms [PDF]

AIP Conference Proceedings, 2009
The Faddeev random phase approximation (FRPA) method is applied to calculate the ground state and ionization energies of simple atoms. First ionization energies agree with the experiment at the level of ~10 mH or less. Calculations with similar accuracy are expected to provide information required for developing the proposed quasiparticle-DFT method.
Barbieri, C, Van Neck, D, Jeong, SC, Miyatake, H, Utsano, Y, Ikezoe, H, Motobayashi, T, Bracco, A   +7 more
openaire   +4 more sources

Lattice Dynamics of Ni_3-xCo_xB₂O₆ Solid Solutions

Crystals
On the one hand, Ni3-xCoxB2O6 solid solutions are promising anode materials for lithium batteries, and on the other hand, they have antiferromagnetic properties.
Svetlana N. Sofronova, Maksim S. Pavlovskii, Svetlana N. Krylova, Alexander N. Vtyurin, Alexander S. Krylov   +4 more
doaj   +1 more source

Tetrahydrofuran (THF)-Mediated Structure of THF·(H₂O)_n=1–10: A Computational Study on the Formation of the THF Hydrate

Crystals, 2019
Tetrahydrofuran (THF) is well known as a former and a promoter of clathrate hydrates, but the molecular mechanism for the formation of these compounds is not yet well understood.
Jinxiang Liu, Yujie Yan, Youguo Yan, Jun Zhang   +3 more
doaj   +1 more source

Topological Semimetals Studied by Ab Initio Calculations [PDF]

Journal of the Physical Society of Japan, 2018
11 pages, 11 figures, to appear in J. Phys.
Hirayama, Motoaki, Okugawa, Ryo, Murakami, Shuichi   +2 more
openaire   +2 more sources

Photoswitchable Conductive Metal–Organic Frameworks

Advanced Functional Materials, EarlyView.
A conductive material where the conductivity can be modulated remotely by irradiation with light is presented. It is based on films of conductive metal–organic framework type Cu3(HHTP)2 with embedded photochromic molecules such as azobenzene, diarylethene, spiropyran, and hexaarylbiimidazole in the pores.
Yidong Liu, Mersad Mostaghimi, Abhinav Chandresh, Saibal Jana, Wolfgang Wenzel, Lars Heinke   +5 more
wiley   +1 more source

Ab initio calculation of excitonic effects in the optical spectra of semiconductors

, 1998
An ab initio approach to the calculation of excitonic effects in the optical absorption spectra of semiconductors and insulators is formulated. It starts from a quasiparticle bandstructure calculation and is based on the relevant Bethe--Salpeter equation.
Albrecht, Stefan, Del Sole, Rodolfo, Onida, Giovanni, Reining, Lucia   +3 more
core   +1 more source

Understanding and Optimizing Li Substitution in P2‐Type Sodium Layered Oxides for Sodium‐Ion Batteries

Advanced Functional Materials, EarlyView.
This work explores Li‐substituted P2 layered oxides for Na‐ion batteries by crystallographic and electrochemical studies. The effect of lithium on superstructure orderings, on phase transitions during synthesis and electrochemical cycling and on the interplay of O‐ versus TM‐redox is revealed via various advanced techniques, including semi‐simultaneous 
Mingfeng Xu, Giovanni Gammaitoni, Michael Häfner, Eduardo Villalobos‐Portillo, Carlo Marini, Matteo Bianchini   +5 more
wiley   +1 more source

Theoretical approaches for studying Astrochemistry

EPJ Web of Conferences, 2012
The most popular ab initio theoretical approaches that are used to study the gas phase astrochemical reactivity are presented. The methods that are needed for the electronic calculation and the statistical approaches that are used for determining the ...
Talbi D.
doaj   +1 more source