scholarly journals Comparison of Ab initio Low-Energy Models for LaFePO, LaFeAsO, BaFe2As2, LiFeAs, FeSe, and FeTe: Electron Correlation and Covalency

2010 ◽  
Vol 79 (4) ◽  
pp. 044705 ◽  
Author(s):  
Takashi Miyake ◽  
Kazuma Nakamura ◽  
Ryotaro Arita ◽  
Masatoshi Imada
Keyword(s):  
Ab Initio ◽  
Electron Correlation ◽  
Low Energy ◽  
Energy Models

scholarly journals Complex magnetism of the two-dimensional antiferromagnetic Ge2F: from a Néel spin-texture to a potential antiferromagnetic skyrmion

RSC Advances ◽  
2021 ◽  
Vol 11 (15) ◽  
pp. 8654-8663
Author(s):  
Fatima Zahra Ramadan ◽  
Flaviano José dos Santos ◽  
Lalla Btissam Drissi ◽  
Samir Lounis
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Density Functional ◽  
Low Energy ◽  
Two Dimensional ◽  
Functional Theory ◽  
2D Material ◽  
Energy Models ◽  
Spin Texture

Based on density functional theory combined with low-energy models, we explore the magnetic properties of a hybrid atomic-thick two-dimensional (2D) material made of germanene doped with fluorine atoms in a half-fluorinated configuration (Ge2F).

Quantifying electron-correlation effects in small coinage-metal clusters by ab initio calculations

2021 ◽  
Author(s):  
Victor Giovanni de Pina ◽  
Bráulio Gabriel Alencar Brito ◽  
Guo -Q Hai ◽  
Ladir Cândido
Keyword(s):  
Monte Carlo ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electron Correlation ◽  
Metal Clusters ◽  
Correlation Effects ◽  
Diffusion Monte Carlo ◽  
Coinage Metal ◽  
Electron Correlation Effects ◽  
Fixed Node

We investigate many-electron correlation effects in neutral and charged coinage-metal clusters Cun, Agn, and Aun (n = 1 − 4) by ab initio calculations using fixed-node diffusion Monte Carlo (FN-DMC)...

Ab initio calculation of [OH−;e+] system with consideration of electron correlation effect

1994 ◽  
Vol 101 (7) ◽  
pp. 5925-5928 ◽  
Author(s):  
Masanori Tachikawa ◽  
Hiroshi Sainowo ◽  
Kaoru Iguchi ◽  
Kazunari Suzuki
Keyword(s):  
Ab Initio ◽  
Electron Correlation ◽  
Ab Initio Calculation ◽  
Correlation Effect ◽  
Electron Correlation Effect

scholarly journals An ab initio study on the insertion reactions of CH [X2II] with NH3, H2O, and HF

1996 ◽  
Vol 74 (6) ◽  
pp. 910-917 ◽  
Author(s):  
Zhi-Xiang Wang ◽  
Ruo-Zhuang Liu ◽  
Ming-Bao Huang ◽  
Zhonghua Yu
Keyword(s):  
Ab Initio ◽  
Electron Correlation ◽  
Lower Energy ◽  
Energy Surface ◽  
Molecular Orbital Calculations ◽  
Ab Initio Study ◽  
Insertion Reactions ◽  
Moller Plesset ◽  
Ch Radical ◽  
Water Hydrogen

The mechanisms of the reactions of CH (X2II) with NH3, H2O, and HF have been studied by means of ab initio molecular orbital calculations incorporating electron correlation with Møller–Plesset perturbation theory up to the second order. For each of the three CH reactions, the insertion path has been found in the potential energy surface; in the calculated insertion path there exists an intermediate complex prior to the transition state that has a lower energy than the reactants. Energetic results indicate that insertion paths are favourable channels for these CH reactions, which is in line with proposals based on kinetic experiments. Key words: CH radical, ammonia, water, hydrogen fluoride, reaction mechanism.

An ab initio treatment of inelastic H + Ne collisions at low energy

1990 ◽  
Vol 17 (4) ◽  
pp. 251-255 ◽  
Author(s):  
J. Grosser ◽  
A. Schnecke ◽  
H. Voigt
Keyword(s):  
Ab Initio ◽  
Low Energy

scholarly journals Ab initio molecular dynamics investigations of low-energy recoil events in Ni and NiCo

2015 ◽  
Vol 27 (43) ◽  
pp. 435006 ◽  
Author(s):  
Bin Liu ◽  
Fenglin Yuan ◽  
Ke Jin ◽  
Yanwen Zhang ◽  
William J Weber
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Low Energy ◽  
Ab Initio Molecular Dynamics

Optical conductivities in triple fermions with different monopole charges

2021 ◽  
Author(s):  
G. Chen ◽  
C. M. Wang
Keyword(s):  
Lattice Models ◽  
Low Energy ◽  
Flat Band ◽  
Strong Anisotropy ◽  
Characteristic Frequencies ◽  
Conduction Electrons ◽  
Energy Models ◽  
Sign Change ◽  
Linear Optical ◽  
The One

Abstract We investigate the linear optical conductivities of the newly-discovered triple-component semimetals. Due to the exactly flat band, the optical conductivity relates to the transition between the zero band and the conduction band directly reflecting the band structure of the conduction electrons in contrast to the other materials. For the low-energy models with various monopole charges, the diagonal conductivities show strong anisotropy. The ω-dependence of interband conductivities for a general low-energy model is deduced. The real part of the interband σ_xx always linearly depends on the optical frequency, while the one of σ_zz is proportional to ω^{2/n-1}. This can be a unique fingerprint of the monopole charge. For the lattice models, there also exists the optical anomalous Hall conductivity, where a sign change may appear. The characteristic frequencies of the kink structures are calculated, strictly. Our work will help us to establish the basic picture of linear optical response in topological triple-component semimetals and identify them from other materials.

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