مرکز منطقه ای اطلاع رساني علوم و فناوري - Electronic Structure and Magnetic Properties of Spinel <formula formulatype="inline"> <img src="/images/tex/19162.gif" alt="{\\hbox {LiCr}}_{2}{\\hbox {O}}_{4}"> </formula>: A <formula formulatype="inline"> <img src="/images/tex/19163.gif" alt="{\\hbox {G

Title :

Electronic Structure and Magnetic Properties of Spinel ${\\hbox {LiCr}}_{2}{\\hbox {O}}_{4}$ : A ${\\hbox {G</div> </div> <div class='row'> <div class='leftDiv labelDiv col-xs-4 col-sm-2 fullRecLabelEnglish'>Author : </div><div class='valueDiv leftDirection leftAlign col-xs-8 col-sm-10 fullRecValueEnglish'>Feng, Min ; Cao, Xue-Wei ; Yang, Aria ; Zuo, Xu ; Vittoria, Carmine ; Harris, Vincent G.</div> </div> <div class='row'> <div class='leftDiv labelDiv col-xs-4 col-sm-2 fullRecLabelEnglish'>Author_Institution : </div><div class='valueDiv leftDirection leftAlign col-xs-8 col-sm-10 fullRecValueEnglish'>Sch. of Phys., Nankai Univ., Tianjin, China</div> </div> <div class='row'> <div class='leftDiv labelDiv col-xs-4 col-sm-2 fullRecLabelEnglish'>Volume : </div><div class='valueDiv leftDirection leftAlign col-xs-8 col-sm-10 fullRecValueEnglish'>45</div> </div> <div class='row'> <div class='leftDiv labelDiv col-xs-4 col-sm-2 fullRecLabelEnglish'>Issue : </div><div class='valueDiv leftDirection leftAlign col-xs-8 col-sm-10 fullRecValueEnglish'>10</div> </div> <div class='row'> <div class='leftDiv labelDiv col-xs-4 col-sm-2 fullRecLabelEnglish'>fYear : </div><div class='valueDiv leftDirection leftAlign col-xs-8 col-sm-10 fullRecValueEnglish'>2009</div> </div> <div class='row'> <div class='leftDiv labelDiv col-xs-4 col-sm-2 fullRecLabelEnglish'>Firstpage : </div><div class='valueDiv leftDirection leftAlign col-xs-8 col-sm-10 fullRecValueEnglish'>3985</div> </div> <div class='row'> <div class='leftDiv labelDiv col-xs-4 col-sm-2 fullRecLabelEnglish'>Lastpage : </div><div class='valueDiv leftDirection leftAlign col-xs-8 col-sm-10 fullRecValueEnglish'>3988</div> </div> <div class='row'> <div class='leftDiv labelDiv col-xs-4 col-sm-2 fullRecLabelEnglish'>Abstract : </div><div class='valueDiv leftDirection leftAlign col-xs-8 col-sm-10 fullRecValueEnglish'>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> <div class='row'> <div class='leftDiv labelDiv col-xs-4 col-sm-2 fullRecLabelEnglish'>Keywords : </div><div class='valueDiv leftDirection leftAlign col-xs-8 col-sm-10 fullRecValueEnglish'>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;