...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Physica, B. Condensed Matter >Generalized gradient calculations of magneto-electronic properties for diluted magnetic semiconductors ZnMnS and ZnMnSe
【24h】

Generalized gradient calculations of magneto-electronic properties for diluted magnetic semiconductors ZnMnS and ZnMnSe

机译：稀磁半导体ZnMnS和ZnMnSe的磁电子性质的广义梯度计算

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

Using the first-principles method, we investigate the electronic and magnetic properties of the diluted magnetic semiconductors Zn1-xMnxS and Zn1-xMnxSe with 25% of Mn. The calculations are performed by a developed full-potential augmented plane wave plus local orbitals (FP-L/APW+lo) method within the spin density functional theory. As exchange-correlation potential we used the new generalized gradient approximation GGA form. Structural properties are determined from the total energy calculations. We show that the cohesive energy of ZnMnS and ZnMnSe exceeds that of the parent elements ZnS and ZnSe. We discuss the electronic structures, total and partial densities of states and local moments. We have calculated the Mn 3d spin-exchange splitting energies Delta(x)(d), which reflect the effective potential of the majority and the minority spin. From the charge spin densities calculations, we study the nature of the bonding and the effect of the Mn 3d states on these densities. Furthermore, we found that p-d hybridization reduces the local moment of Mn from its free space value of 5.0 mu(B).
机译：使用第一原理方法，我们研究了含25％Mn的稀磁半导体Zn1-xMnxS和Zn1-xMnxSe的电子和磁性。在自旋密度泛函理论中，通过发达的全势增强平面波加局部轨道（FP-L / APW + lo）方法执行计算。作为交换相关电位，我们使用了新的广义梯度近似GGA形式。结构特性由总能量计算确定。我们表明，ZnMnS和ZnMnSe的内聚能超过了母元素ZnS和ZnSe的内聚能。我们讨论了电子结构，状态和局部矩的总和部分密度。我们已经计算了Mn 3d自旋交换分裂能Delta（x）（d），它反映了大多数自旋和少数自旋的有效势。通过电荷自旋密度计算，我们研究了键合的性质以及Mn 3d态对这些密度的影响。此外，我们发现p-d杂交从其5.0 mu（B）的自由空间值降低了Mn的局部矩。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号