First-principles study of the electronic structure and optical properties of Ba0.5Sr0.5TiO3

Xiang-Lan, Kong; Qin-Ying, Hou; Xi-Yu, Su; Yan-Hua, Qi; Xiaofen, Zhi

doi:10.7498/aps.58.4128

Cited by 4 publications

(1 citation statement)

References 0 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…It has been earlier found that the calculated optical properties for Zn 1−x Co x X (X=S, Se, Te), [37] Fe nanowires on Cu(001) and Ag(001), [38] Ba 0.5 Sr 0.5 TiO 3 , [39] Cu-doped AlN [40] and TiO 2 [41] accord well with the experimental findings, and we therefore use the same theory to predict the optical properties of the red HgI 2 and the yellow HgI 2 . Because of the underestimation of the optical band gaps in the DFT calculations, the locations of all the peaks in the spectral profiles are consistently shifted toward lower energies as compared with the experimentally determined spectra.…”

Section: Resultsmentioning

confidence: 99%

Electronic structure and optical properties of the red and yellow mercuric iodides

Jian

2010

Chinese Phys. B

View full text Add to dashboard Cite

With the help of the ab initio full-potential linearized augmented plane wave (FPLAPW) method, calculations of the electronic structure and linear optical properties are carried out for red HgI 2 and yellow HgI 2 . It is found that the red HgI 2 has a direct gap of 1.22834 eV and the yellow HgI 2 has an indirect gap of 2.11222 eV. For the red HgI 2 , the calculated optical spectra are qualitatively in agreement with the experimental data. Furthermore, the origins of the different peaks of ε 2 (ω) are discussed. Our calculated anisotropic dielectric function of the red HgI 2 is a nice match with the experimental results. Our calculated results are able to reproduce the overall trend of the experimental reflectivity spectra. Although no comparable experimental and theoretical results are available, clearly, the above proves the reliability of our calculations, suggesting that our calculations should be convincing for the yellow HgI 2 . Finally, the different optical properties are discussed.

show abstract

Section: Resultsmentioning

confidence: 99%

Electronic structure and optical properties of the red and yellow mercuric iodides

Jian

2010

Chinese Phys. B

View full text Add to dashboard Cite

show abstract

First-principles study of ordered structures in Ba0.5Sr0.5TiO3

He¹,

Lu²,

Wang³

2011

Acta Phys. Sin.

View full text Add to dashboard Cite

The lattice structures and the electronic structures of different ordered structures in Ba0.5Sr0.5TiO3 are calculated by the first-principles method. The results of geometry structures and overlap populations reveal that the BST{100} ordered structure is tetragonal. The O atoms in Ti-O octahedron parallel to Ba plane and Sr plane are shifted ward Sr plane by 0.065 Å. And the Ti atom in Ti-O octahedron has a off-center displacement of 0.040 Å. The off-center displacements of O atoms and Ti atoms result in the distortion of Ti-O octahedron, and the occurrence of antiparallel spontaneous polarization. Therefore the BST{100} ordered structure is in antiferroelectric phase. The O atoms in BST{110} ordered structure also have a off-center displacement of 0.029 Å, while the Ti atom in Ti-O octahedron is still in-center. This tetragonal structure is in paraelectric phase. The BST{111} ordered structure is in cubic paraelectric phase. The calculated density of states shows that the hybridization between Ti 3d and O 2p plays a primary role in the generation of ferroelectricity. The results of the present work imply that the local order of A site can significantly influences the structural phase transition of disordered BST solid solution.

show abstract

First-principles study of the lattice dynamics, dielectric and piezoelectric response in BaTiO3/SrTiO3 (1：1) superlattice

王江舵¹,

代建清²,

宋玉敏³

et al. 2014

Acta Phys. Sin.

View full text Add to dashboard Cite

The crystal structure, spontaneous polarization, contributions of electrons and phonons to the dielectric and piezoelectric responses of BaTiO3/SrTiO3 (1:1) 10-atom superlattice are calculated using first-principles. We explore the ground structure from the highest P4/mmm phase by successively freezing the unstable polar modes. We find that the ground structure possesses the Cm symmetry. The contributions of phonons to dielectric and piezoelectric tensor coming from individual atoms and individual modes are explored. Detailed analysis shows that the ε22 and e26 are mainly due to the A“phonons with ωλ=197 and 146 cm-1, while the A” phonons with ωλ=97 cm-1 also make relatively large contributions. The ε33 and e33 are mainly due to the A' phonons with ωλ=189 and 139 cm-1. The ε11 and e11 are mainly due to the A' phonons with ωλ=246 cm-1. On the other hand, the O and Ti atoms make great contributions to the lattice dielectric and piezoelectric responses.

show abstract

First-principles study of the electronic structure and optical properties of Ba0.5Sr0.5TiO3

Cited by 4 publications

References 0 publications

Electronic structure and optical properties of the red and yellow mercuric iodides

Electronic structure and optical properties of the red and yellow mercuric iodides

First-principles study of ordered structures in Ba0.5Sr0.5TiO3

First-principles study of the lattice dynamics, dielectric and piezoelectric response in BaTiO3/SrTiO3 (1：1) superlattice

Contact Info

Product

Resources

About