采用第一性原理的平面波赝势方法,结合广义梯度近似(GGA),分别计算了在常压和高压下,C掺杂碱土金属硫化物X4CS3(X =Ca,Sr和Ba)的磁矩,体积和总能量随压强的变化情况以及Ca4CS3的能带结构和电子态密度.结果表明,随着压强的增大X4CS3的铁磁性减弱最终发生磁相变由铁磁态(FM)转变为非铁磁态(NM).磁性相变主要原因是由于阴离子p态能带的增宽所导致的磁性坍缩.
参考文献
| [1] | Ge XF;Zhang YM .First-principles study of half-metallic ferromagnetism in Zn1-xCrxSe[J].Journal of Magnetism and Magnetic Materials,2009(3):198-202. |
| [2] | Wang YHA;Gupta A;Chshiev M;Butler WH .Half-metallic electronic structures of quaternary ferromagnetic chalcospinels: CdxCu1-xCr2S4 and CdxCu1-xCr2Se4[J].Applied physics letters,2008(6):62507-1-62507-3-0. |
| [3] | Zutic I;Fabian J;Das Sarma S .Spintronics: Fundamentals and applications[J].Reviews of Modern Physics,2004(2):323-410. |
| [4] | Liu BG. .Robust half-metallic ferromagnetism in zinc-blende CrSb - art. no. 172411[J].Physical review, B. Condensed matter and materials physics,2003(17):2411-0. |
| [5] | 蔡建旺.磁电子学器件应用原理[J].物理学进展,2006(02):180-227. |
| [6] | 任尚坤,张凤鸣,都有为.半金属磁性材料[J].物理学进展,2004(04):381-397. |
| [7] | Xie WH;Liu BG .Half-metallic ferromagnetism in ternary transition-metal compounds based on ZnTe and CdTe semiconductors[J].Journal of Applied Physics,2004(6):3559-3561. |
| [8] | Xie WH.;Xu YQ.;Liu BG.;Pettifor DG. .Half-metallic ferromagnetism and structural stability of zincblende phases of the transition-metal chalcogenides - art. no. 037204[J].Physical review letters,2003(3):7204-0. |
| [9] | Srivastava V;Rajagopalan M;Sanyal SP .First principles study of structural, magnetic and electronic properties of half-metallic CrO2 under pressure[J].The European physical journal, B. Condensed matter physics,2008(2):131-139. |
| [10] | Pandit, P;Srivastava, V;Rajagopalan, M;Sanyal, SP .Pressure-induced electronic and structural phase transformation properties in half-metallic PmN: A first-principles approach[J].Physica, B. Condensed Matter,2008(23/24):4333-4337. |
| [11] | Yi-Lin Lu;Hui Zhao .Effect of High Pressure on Magnetic Properties of C Doped Alkaline-Earth Oxides[J].Journal of Superconductivity and Novel Magnetism,2012(7):2437-2442. |
| [12] | Segall MD.;Lindan PJD.;Probert MJ.;Pickard CJ.;Hasnip PJ.;Clark SJ. Payne MC. .First-principles simulation: ideas, illustrations and the CASTEP code[J].Journal of Physics. Condensed Matter,2002(11):2717-2744. |
上一张
下一张
上一张
下一张
计量
- 下载量()
- 访问量()
文章评分
- 您的评分：
-
10%
-
20%
-
30%
-
40%
-
50%