TY - JOUR
T1 - First-Principle Calculations of Half-Metallic Double Perovskite La<sub>2</sub><em>BB</em>'O<sub>6 </sub>(<em>B,B'</em>= 3<em>d</em> transition metal)
JO - Communications in Computational Physics
VL - 1
SP - 174
EP - 185
PY - 2014
DA - 2014/07
SN - 14
DO - http://doi.org/10.4208/cicp.190312.190712a
UR - https://global-sci.org/intro/article_detail/cicp/7155.html
KW - 
AB - <p style="text-align: justify; line-height: normal; margin-bottom: 10px;">In this paper, we present calculations based on density functional theory using generalized gradient approximation (GGA) in double perovskite structure La<sub style="white-space: normal;">2</sub>BB&#39;O<sub>6</sub> (B,B′=3d transition metal) out of 45 ($C_2^{10}$) combinational possibilities. Considering 4 types of magnetic states, namely, ferromagnetic (FM), ferrimagnetic (FiM), antiferromagnetics (AF), and nonmagnetic (NM) with full structure optimization, 13 possible surviving, stable FM/FiM-HM materials containing 6 FM-HM materials (La<sub>2</sub>ScNiO<sub>6</sub>, La<sub>2</sub>CrCoO<sub>6</sub>, La<sub>2</sub>CrNiO<sub>6</sub>, La<sub>2</sub>VScO<sub>6</sub>, La<sub>2</sub>VZnO<sub>6</sub>, and La<sub>2</sub>VNiO<sub>6</sub>) and 7 FiM-HM materials (La<sub>2</sub>VFeO<sub>6</sub>, La<sub>2</sub>ZnCoO<sub>6</sub>, La<sub>2</sub>TiCoO<sub>6</sub>, La<sub>2</sub>CrZnO<sub>6</sub>, La<sub>2</sub>CrMnO<sub>6</sub>, La<sub>2</sub>ScFeO<sub>6</sub>, and La<sub>2</sub>TiMnO<sub>6</sub>) are found. Considering the correlation effect (GGA+U), there are 6 possible half-metallic stable, surviving (HM) materials containing 3 FM-HM materials (La<sub>2</sub>ScNiO<sub>6</sub>, La<sub>2</sub>CrCoO<sub>6</sub>, and La<sub>2</sub>CrNiO<sub>6</sub>) and 3 FiM-HM materials (La<sub>2</sub>VFeO<sub>6</sub>, La<sub>2</sub>ZnCoO<sub>6</sub>, and La<sub>2</sub>TiCoO<sub>6</sub>).<span style="font-size: 14px; font-family: 等线;"><img width="21" height="21" src="http://admin.global-sci.org/static/public/ueditor/themes/default/images/spacer.gif"/></span><br/></p>