\documentclass[10pt]{article}

\usepackage{fullpage}
\usepackage{setspace}
\usepackage{parskip}
\usepackage{titlesec}
\usepackage[section]{placeins}
\usepackage{xcolor}
\usepackage{breakcites}
\usepackage{lineno}
\usepackage{hyphenat}





\PassOptionsToPackage{hyphens}{url}
\usepackage[colorlinks = true,
            linkcolor = blue,
            urlcolor  = blue,
            citecolor = blue,
            anchorcolor = blue]{hyperref}
\usepackage{etoolbox}
\makeatletter
\patchcmd\@combinedblfloats{\box\@outputbox}{\unvbox\@outputbox}{}{%
  \errmessage{\noexpand\@combinedblfloats could not be patched}%
}%
\makeatother


\usepackage{natbib}




\renewenvironment{abstract}
  {{\bfseries\noindent{\abstractname}\par\nobreak}\footnotesize}
  {\bigskip}

\titlespacing{\section}{0pt}{*3}{*1}
\titlespacing{\subsection}{0pt}{*2}{*0.5}
\titlespacing{\subsubsection}{0pt}{*1.5}{0pt}


\usepackage{authblk}


\usepackage{graphicx}
\usepackage[space]{grffile}
\usepackage{latexsym}
\usepackage{textcomp}
\usepackage{longtable}
\usepackage{tabulary}
\usepackage{booktabs,array,multirow}
\usepackage{amsfonts,amsmath,amssymb}
\providecommand\citet{\cite}
\providecommand\citep{\cite}
\providecommand\citealt{\cite}
% You can conditionalize code for latexml or normal latex using this.
\newif\iflatexml\latexmlfalse
\providecommand{\tightlist}{\setlength{\itemsep}{0pt}\setlength{\parskip}{0pt}}%

\AtBeginDocument{\DeclareGraphicsExtensions{.pdf,.PDF,.eps,.EPS,.png,.PNG,.tif,.TIF,.jpg,.JPG,.jpeg,.JPEG}}

\usepackage[utf8]{inputenc}
\usepackage[english]{babel}



\usepackage{float}








\begin{document}

\title{Site-dependent correlation strength and occupation number of 5f
electrons in alpha phase plutonium metal}



\author[1]{Ru-song Li}%
\author[2]{Xing Lu}%
\author[1]{Du-qiang Xin}%
\author[1]{Xiao-guang Yao}%
\author[3]{Zheng Xie}%
\affil[1]{Xijing University}%
\affil[2]{Huazhong University of Science and Technology}%
\affil[3]{JiangXi University of Science and Technology}%


\vspace{-1em}



  
  \date{May 23, 2024}


\begingroup
\let\center\flushleft
\let\endcenter\endflushleft
\maketitle
\endgroup





\selectlanguage{english}
\begin{abstract}
In order to quantify the site-dependent correlation strengths in terms
of the quasi-particle weights and the occupation numbers of 5f electrons
in alpha phase plutonium metal with eight crystallographically
nonequivalent atomic sites Pun (n=1\textasciitilde{}8), we perform a
first principles calculation by using a many-body method merging density
functional theory (DFT) with dynamical mean-field theory (DMFT) plus the
relativistic and correlation effects. The quasi-particle weight, the
electronic spectrum function, the hybridization function, as well as the
occupation number of Pu 5f electrons all suggest that Pu1 and Pu8 atoms
have the most itinerant and the most localized 5f electrons,
respectively, while the other atoms Pun (n=2\textasciitilde{}7) exhibit
an intermediate correlation strength. The quasi-particle weights
demonstrate that only the jj or intermediate coupling scheme is more
appropriate for Pu 5f electrons in comparison with the Russel-Saunders
(LS) scheme. The electronic spectrum function and the occupation
analysis establish that Pu 5f electrons simultaneously have dual
itinerant and localized regimes with average 5f occupation numbers of nf
between 4.8994 and 4.9628, which are mainly composed of 5f4, 5f5 and 5f6
configurations, irrespective of different atomic sites. Finally, we also
estimate the so-called quasi-particle band structure to directly compare
with an experimental angle-resolved photoemission spectrum (ARPES).%
\end{abstract}%



\sloppy


\textbf{Hosted file}

\verb`Manuscript.docx`  available at \url{https://authorea.com/users/449986/articles/583418-site-dependent-correlation-strength-and-occupation-number-of-5f-electrons-in-alpha-phase-plutonium-metal}

\selectlanguage{english}
\FloatBarrier
\end{document}

