Unexpected bowing band evolution in an all-inorganic CsSn1−xPbxBr3 perovskite

We theoretically investigated the structural and electronic properties of the all-inorganic perovskite CsSn1−xPbxBr3, compared with the mixed perovskite compound MAyCs1−ySn1−xPbxBr3, based on first-principle calculations.

Structural and Electronic Properties of ZnO Using First Principle Calculations

Journal of Xidian University ◽

10.37896/jxu14.5/042 ◽

2020 ◽

Vol 14 (5) ◽

Keyword(s):

Electronic Properties ◽

First Principle ◽

Structural and electronic properties of LaPd2As2 superconductor: First-principle calculations

10.1063/1.4980781 ◽

2017 ◽

Cited By ~ 2

Author(s):

Birender Singh ◽

Pradeep Kumar

Keyword(s):

Electronic Properties ◽

First Principle ◽

The structural and electronic properties of type-I clathrates Ba8Cu x Ga16−x Sn30 from first-principle calculations

Indian Journal of Physics ◽

10.1007/s12648-012-0107-1 ◽

2012 ◽

Vol 86 (6) ◽

pp. 447-453 ◽

Cited By ~ 3

Author(s):

D. C. Li ◽

L. Fang ◽

S. K. Deng ◽

K. Y. Kang ◽

W. H. Wei ◽

...

Keyword(s):

Electronic Properties ◽

Type I ◽

First Principle ◽

Structural and Electronic Properties of 1D GaN Nanostructures: First Principle Calculations

Quantum Matter ◽

10.1166/qm.2015.1222 ◽

2015 ◽

Vol 4 (5) ◽

pp. 485-491 ◽

Cited By ~ 3

Author(s):

Reyes García-Díaz ◽

GregorioH. Cocoletzi ◽

GabrielI. Canto ◽

Noboru Takeuchi

Keyword(s):

Electronic Properties ◽

First Principle ◽

Synthesis and first-principle calculations of the structural and electronic properties of Ge-substituted type-VIII Ba8Ga16Sn30 clathrate

Physica B Condensed Matter ◽

10.1016/j.physb.2016.08.035 ◽

2016 ◽

Vol 502 ◽

pp. 25-31

Author(s):

Lanxian Shen ◽

Decong Li ◽

Hongxia Liu ◽

Zuming Liu ◽

Shukang Deng

Keyword(s):

Electronic Properties ◽

First Principle ◽

Type Viii ◽

Structural and electronic properties of zinc blende BxAl1−xNyP1−y quaternary alloys via ﬁrst-principle calculations

Physica B Condensed Matter ◽

10.1016/j.physb.2011.10.056 ◽

2012 ◽

Vol 407 (3) ◽

pp. 426-432 ◽

Cited By ~ 11

Author(s):

A. Abdiche ◽

R. Baghdad ◽

R. Khenata ◽

R. Riane ◽

Y. Al-Douri ◽

...

Keyword(s):

Electronic Properties ◽

First Principle ◽

Quaternary Alloys ◽

Zinc Blende ◽

First-principle calculations of structural and electronic properties of rutile-phase dioxides (MO2), M = Ti, V, Ru, Ir and Sn

The European Physical Journal B ◽

10.1140/epjb/e2009-00218-0 ◽

2009 ◽

Vol 70 (2) ◽

pp. 163-169 ◽

Cited By ~ 37

Author(s):

B. A. Hamad

Keyword(s):

Electronic Properties ◽

Rutile Phase ◽

First Principle ◽

First-Principle Study of Structural and Electronic Properties of Ti-Doped SnO2

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.634-638.2545 ◽

2013 ◽

Vol 634-638 ◽

pp. 2545-2549 ◽

Cited By ~ 2

Author(s):

Jing Kai Yang ◽

Hong Li Zhao ◽

Yan Zhu ◽

Li Ping Zhao ◽

Jian Li

Keyword(s):

Electronic Properties ◽

Density Functional ◽

First Principle ◽

Generalized Gradient ◽

Functional Theory ◽

Generalized Gradient Approximation ◽

The Density Functional Theory ◽

Structural And Electronic Properties ◽

Calculation Results

The structural and electronic properties of Ti-doped SnO2with 6.25 at.% are investigated with the first principle calculations based on the density functional theory within the generalized gradient approximation. The calculation results indicate that the crystal structure of Sn0.9375Ti0.0625O2possesses a smaller volume; the bond length of Ti-O is shorter than that of Sn-O; the relative angle θ change value of Sn-O-Sn→Ti-O-Ti is about 1.07%. Ti-O bond possesses more covalent ingredient and stronger bond energy than Sn-O bond. After the replacement of one Ti atom, O atom bonded with Ti atom possessed fewer electrons, the ratio of charges possessed by Ti atom and O atom dose not agree with the stoichiometry of compound, create more holes at the top of VB of Sn0.9375Ti0.0625O2, and lead to the increase of the conductivity.