%0 Journal Article
%T 第一性原理研究(Pb<sub>1-x</sub>Sr<sub>x</sub>)TiO<sub>3</sub>磁性以及氧空位对其磁性的影响<br>The Magnetism of (Pb<sub>1-x</sub>Sr<sub>x</sub>)TiO<sub>3</sub> and the Effect of Oxygen Vacancy on Its Magnetism by First-Principles Study
%A 林志萍
%A 段鹤
%A 张欣
%J Advances in Condensed Matter Physics
%P 45-51
%@ 2326-3520
%D 2016
%I Hans Publishing
%R 10.12677/CMP.2016.53007
%X <div style=\"text-align:justify;\">
	<span style=\"line-height:1.5;\">本文采用基于密度泛函理论的广义梯度近似方法和赝势平面波法的第一性原理计算讨论了PbTiO<sub>3</sub>体系的氧的化学势范围、(Pb<sub>1？x</sub>Sr<sub>x</sub>)TiO<sub>3</sub>体系的磁性以及氧空位对该体系磁性的影响。结果表明，有Sr掺杂的情况下，(Pb<sub>1？x</sub>Sr<sub>x</sub>)TiO<sub>3</sub>体系呈现了一定的弱铁磁性(x = 0.5时的最大磁矩小于0.04μ<sub>B</sub>/unitcell)；当存在氧空位时，(Pb<sub>1？x</sub>Sr<sub>x</sub>)TiO<sub>3</sub>体系具有铁磁性，磁矩为<span style=\"text-align:justify;white-space:normal;\">0.486μ</span><sub style=\"text-align:justify;white-space:normal;\">B</sub><span style=\"text-align:justify;white-space:normal;\">/vacancy</span> 和未掺杂的PbTiO<sub>3</sub>中由于氧空位的存在而产生的磁矩<span style=\"text-align:justify;white-space:normal;\">0.488μ</span><sub style=\"text-align:justify;white-space:normal;\">B</sub><span style=\"text-align:justify;white-space:normal;\">/vacancy</span><span style=\"text-align:justify;white-space:normal;\"></span> 一致。<br />
Based on first-principles calculation, it is discussed for the chemical potential regions of oxygen of PbTiO<sub>3</sub> system under the thermodynamics equilibrium conditions, the magnetism of (Pb<sub>1？x</sub>Sr<sub>x</sub>)TiO<sub>3</sub> and the effect of oxygen vacancy on the magnetism of (Pb<sub>1？x</sub>Sr<sub>x</sub>)TiO<sub>3</sub>. Results displays that increasing Sr, (Pb<sub>1？x</sub>Sr<sub>x</sub>)TiO<sub>3 </sub>appears the weak ferromagnetism (and when x = 0.5, the maximum magnetic moment is less than 0.04μ<sub>B</sub>/unitcell). If there is a oxygen vacancy in (Pb<sub>1？x</sub>Sr<sub>x</sub>)TiO<sub>3</sub> system, it takes on the ferromagnetism and magnetic moment is <span style=\"text-align:justify;white-space:normal;\">0.486μ</span><sub style=\"text-align:justify;white-space:normal;\">B</sub><span style=\"text-align:justify;white-space:normal;\">/vacancy</span><span style=\"text-align:justify;white-space:normal;\"></span> , which is agreement with the magnetic moment <span style=\"text-align:justify;white-space:normal;\">0.488μ</span><sub style=\"text-align:justify;white-space:normal;\">B</sub><span style=\"text-align:justify;white-space:normal;\">/vacancy</span> of pure PbTiO<sub>3</sub> system with oxygen vacancy.</span><span style=\"line-height:1.5;\"></span> 
</div>
%K 第一性原理，铁电材料，氧空位，铁磁性<br>First-Principles
%K Ferroelectric Materials
%K Oxygen Vacancy
%K Ferromagnetism
%U http://www.hanspub.org/journal/PaperInformation.aspx?PaperID=18402