Electronic structure of the ferroelectric-layered perovskite bismuth titanate by ab initio calculation within density functional theory

2004 ◽  
Vol 399 (1-3) ◽  
pp. 89-93 ◽  
Author(s):  
Meng-Qiu Cai ◽  
Zhen Yin ◽  
Ming-Sheng Zhang ◽  
Yi-Zhi Li
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Ab Initio ◽  
Ab Initio Calculation ◽  
Density Functional ◽  
Bismuth Titanate ◽  
Layered Perovskite ◽  
Functional Theory

scholarly journals Ferroelectric fatigue in layered perovskites from self-energy corrected density functional theory

RSC Advances ◽  
2017 ◽  
Vol 7 (35) ◽  
pp. 21856-21868 ◽  
Author(s):  
Kan-Hao Xue ◽  
Leonardo R. C. Fonseca ◽  
Xiang-Shui Miao
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Bismuth Titanate ◽  
Band Alignment ◽  
Layered Perovskite ◽  
Functional Theory ◽  
Self Energy ◽  
Layered Perovskites

We employed GGA-1/2 to investigate the band alignment between platinum and various layered perovskite Aurivillius ferroelectrics. A model is proposed for ferroelectric fatigue in bismuth titanate based on our calculation.

Toward fast and accurate ab initio calculation of magnetic exchange in polynuclear lanthanide complexes

2019 ◽  
Vol 21 (19) ◽  
pp. 9769-9778 ◽  
Author(s):  
Philipp P. Hallmen ◽  
Hans-Joachim Werner ◽  
Daniel Kats ◽  
Samuel Lenz ◽  
Guntram Rauhut ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Ab Initio Calculation ◽  
Lanthanide Complexes ◽  
Density Functional ◽  
Lanthanide Ions ◽  
Dynamical Correlation ◽  
Magnetic Exchange ◽  
Functional Theory

We present an efficient ab initio methodology to calculate magnetic exchange between lanthanide ions beyond density functional theory including dynamical correlation.

Ab initio calculation of halide ligand passivation on PbSe quantum dot facets

RSC Advances ◽  
2016 ◽  
Vol 6 (106) ◽  
pp. 104699-104707 ◽  
Author(s):  
B. Wang ◽  
H. Xia ◽  
Z. Zhang ◽  
J. Yang ◽  
R. Patterson ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Quantum Dot ◽  
Ab Initio ◽  
Ab Initio Calculation ◽  
Density Functional ◽  
Lead Selenide ◽  
Charge Compensation ◽  
Functional Theory ◽  
Halide Ligand ◽  
Halide Ligands

The passivation and charge compensation provided by inorganic halide ligands on low index facets of lead selenide (PbSe) nanocrystals has been studied using density functional theory.

scholarly journals The electronic structure of quasi-free-standing germanene on monolayer MX (M = Ga, In; X = S, Se, Te)

2015 ◽  
Vol 17 (29) ◽  
pp. 19039-19044 ◽  
Author(s):  
Zeyuan Ni ◽  
Emi Minamitani ◽  
Yasunobu Ando ◽  
Satoshi Watanabe
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Ab Initio ◽  
Electronic Structures ◽  
Density Functional ◽  
Free Standing ◽  
Functional Theory ◽  
The Stability ◽  
First Time

For the first time by using the ab initio density functional theory, the stability and electronic structures of germanene on monolayer GaS, GaSe, GaTe and InSe have been investigated.

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