Raman spectra of barium halides in orthorhombic and hexagonal symmetry: An ab initio study

被引：10

作者：

Bohley, Christian ^{[1
]}

Wagner, Jan-Martin ^{[2
,3
]}

Pfau, Charlotte ^{[1
]}

Miclea, Paul-Tiberiu ^{[4
,5
]}

Schweizer, Stefan ^{[1
,4
]}

机构：

[1] Univ Halle Wittenberg, Ctr Innovat Competence SiLi Nano, DE-06120 Halle, Saale, Germany

[2] Max Planck Inst Microstruct Phys, DE-06120 Halle, Saale, Germany

[3] Univ Kiel, Inst Mat Sci, DE-24143 Kiel, Germany

[4] Fraunhofer Ctr Silicon Photovolta, DE-06120 Halle, Saale, Germany

[5] Univ Halle Wittenberg, Inst Phys, DE-06120 Halle, Saale, Germany

来源：

PHYSICAL REVIEW B | 2011年 / 83卷 / 02期

关键词：

CRYSTAL-STRUCTURES; GLASSES; BACL2; PBF2;

D O I：

10.1103/PhysRevB.83.024107

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Vibrational properties of bulk crystalline barium halides BaCl2, BaBr2, and BaI2 are theoretically investigated for orthorhombic and hexagonal symmetry with ab initio methods in density functional theory. It is demonstrated that the used method is capable of predicting frequencies of vibrational modes, their symmetry types, and corresponding Raman intensities in reasonable agreement with experimental data for orthorhombic and hexagonal BaCl2 and BaBr2 nanocrystals embedded in fluorozirconate glasses. For orthorhombic BaCl2, a Raman-active phonon mode could be predicted theoretically that was not observed in measurements before.

引用

页数：6