• DocumentCode
    1450473
  • Title

    Electronic Structure and Magnetic Properties of Spinel {\\hbox {LiCr}}_{2}{\\hbox {O}}_{4} : A {\\hbox {G</h1></div></div> </li> <li class='list-group-item border-0 py-3 px-0'> <div class='row g-0 align-items-center mb-2'><div class='col-12 col-md-3 fullRecLabelEnglish fw-bold mb-2 mb-md-0'><span class='text-muted small'>Author</span></div><div class='col-12 col-md-9 leftDirection leftAlign'><h2 class='mb-0 fw-semibold'>Feng, Min ; Cao, Xue-Wei ; Yang, Aria ; Zuo, Xu ; Vittoria, Carmine ; Harris, Vincent G.</h2></div></div> </li> <li class='list-group-item border-0 py-3 px-0'> <div class='row g-0 align-items-center mb-2'><div class='col-12 col-md-3 fullRecLabelEnglish fw-bold mb-2 mb-md-0'><span class='text-muted small'>Author_Institution</span></div><div class='col-12 col-md-9 leftDirection leftAlign'>Sch. of Phys., Nankai Univ., Tianjin, China</div></div> </li> <li class='list-group-item border-0 py-3 px-0'> <div class='row g-0 align-items-center mb-2'><div class='col-12 col-md-3 fullRecLabelEnglish fw-bold mb-2 mb-md-0'><span class='text-muted small'>Volume</span></div><div class='col-12 col-md-9 leftDirection leftAlign'>45</div></div> </li> <li class='list-group-item border-0 py-3 px-0'> <div class='row g-0 align-items-center mb-2'><div class='col-12 col-md-3 fullRecLabelEnglish fw-bold mb-2 mb-md-0'><span class='text-muted small'>Issue</span></div><div class='col-12 col-md-9 leftDirection leftAlign'>10</div></div> </li> <li class='list-group-item border-0 py-3 px-0'> <div class='row g-0 align-items-center mb-2'><div class='col-12 col-md-3 fullRecLabelEnglish fw-bold mb-2 mb-md-0'><span class='text-muted small'>fYear</span></div><div class='col-12 col-md-9 leftDirection leftAlign'>2009</div></div> </li> <li class='list-group-item border-0 py-3 px-0'> <div class='row g-0 align-items-center mb-2'><div class='col-12 col-md-3 fullRecLabelEnglish fw-bold mb-2 mb-md-0'><span class='text-muted small'>Firstpage</span></div><div class='col-12 col-md-9 leftDirection leftAlign'>3985</div></div> </li> <li class='list-group-item border-0 py-3 px-0'> <div class='row g-0 align-items-center mb-2'><div class='col-12 col-md-3 fullRecLabelEnglish fw-bold mb-2 mb-md-0'><span class='text-muted small'>Lastpage</span></div><div class='col-12 col-md-9 leftDirection leftAlign'>3988</div></div> </li> <li class='list-group-item border-0 py-3 px-0'> <div class='row g-0 align-items-center mb-2'><div class='col-12 col-md-3 fullRecLabelEnglish fw-bold mb-2 mb-md-0'><span class='text-muted small'>Abstract</span></div><div class='col-12 col-md-9 leftDirection leftAlign'>We performed the structure optimization followed by the calculation of electronic structure and magnetic properties on LiCr<sub>2</sub>O<sub>4</sub>. The structure optimization was based on generalized gradient approximation (GGA) exchange correlation and projected augmented wave (PAW) method. The calculation of electronic structure was based on full potential linear augmented plane wave (FPLAPW) method and GGA+U exchange correlation. We studied the impact of U (the onsite Coulomb repulsion) on electronic structure. The calculated density of states (DOS) shows that half-metallicity of LiCr<sub>2</sub>O<sub>4</sub> is robust and insensitive to U. For comparison purpose, we also performed calculations on LiMn<sub>2</sub>O<sub>4</sub> and CuCr<sub>2</sub>S<sub>4</sub> in the same approach. The results indicate that these two compounds behave differently in electronic structure from LiCr<sub>2</sub>O<sub>4</sub>, and particularly, half-metallicity can hardly exist in CuCr<sub>2</sub>S<sub>4</sub>.</div></div> </li> <li class='list-group-item border-0 py-3 px-0'> <div class='row g-0 align-items-center mb-2'><div class='col-12 col-md-3 fullRecLabelEnglish fw-bold mb-2 mb-md-0'><span class='text-muted small'>Keywords</span></div><div class='col-12 col-md-9 leftDirection leftAlign'>APW calculations; antiferromagnetic materials; electronic density of states; electronic structure; ferromagnetic materials; lithium compounds; local moments; Coulomb repulsion; FPLAPW; GGA+U; LiCr<sub>2</sub>O<sub>4</sub>; PAW; antiferromagnetic states; density of states; electronic structure; ferromagnetic states; full potential linear augmented plane wave method; generalized gradient approximation exchange correlation; local magnetic moment; magnetic properties; projected augmented wave method; structure optimization; <formula formulatype= ${hbox {LiCr}}_{2}{hbox {O}}_{4}$; Generalized gradient approximation (GGA) $+$ U; half-metallicity; spinel;

  • fLanguage
    English
  • Journal_Title
    Magnetics, IEEE Transactions on
  • Publisher
    ieee
  • ISSN
    0018-9464
  • Type

    jour

  • DOI
    10.1109/TMAG.2009.2022330
  • Filename
    5257202
    • Link To Document
    https://search.isc.ac/dl/search/defaultta.aspx?DTC=49&DC=1450473