Electronic structures, spectroscopic properties, and thermodynamic characterization of alkali- and transition-metals incorporated perovskite crystals by first-principles calculation

The electronic structures and optical properties of novel 2D biphenylene and hydrogen-terminated nanoribbons of different widths which are cut from a layer of biphenylene were explored by first-principles calculation. The...

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Structural, mechanical, spectroscopic and thermodynamic characterization of the copper-uranyl tetrahydroxide mineral vandenbrandeite

RSC Advances ◽

10.1039/c9ra09047a ◽

2019 ◽

Vol 9 (69) ◽

pp. 40708-40726 ◽

Cited By ~ 5

Author(s):

Francisco Colmenero ◽

Jakub Plášil ◽

Joaquín Cobos ◽

Jiří Sejkora ◽

Vicente Timón ◽

...

Keyword(s):

Crystal Structure ◽

First Principles ◽

Thermodynamic Characterization ◽

First Time

The experimental full crystal structure of vandenbrandeite is stablished for the first time and verified using first-principles methods. A detailed mechanical, spectroscopic and thermodynamic characterization is obtained from the optimized structure.

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Investigation on the electronic structures and optical performances of Si–S codoped anatase TiO 2 by first-principles calculation

Physics Letters A ◽

10.1016/j.physleta.2016.02.012 ◽

2016 ◽

Vol 380 (16) ◽

pp. 1462-1468 ◽

Cited By ~ 7

Author(s):

S.W. Zhou ◽

P. Peng ◽

J. Liu ◽

Y.H. Tang ◽

B. Meng ◽

...

Keyword(s):

First Principles ◽

Electronic Structures ◽

First Principles Calculation

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Electronic Structures and Magnetic Properties of Transition Metal Doped CsPbI3 Perovskite Compounds by First-Principles Calculation

Physics of the Solid State ◽

10.1134/s1063783419060258 ◽

2019 ◽

Vol 61 (6) ◽

pp. 1074-1085

Author(s):

Atsushi Suzuki ◽

Takeo Oku

Keyword(s):

Magnetic Properties ◽

Transition Metal ◽

First Principles ◽

Electronic Structures ◽

First Principles Calculation ◽

Metal Doped

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First-Principles Study on Elastic Anomalies in Ag/Al Multilayers

Key Engineering Materials ◽

10.4028/www.scientific.net/kem.345-346.959 ◽

2007 ◽

Vol 345-346 ◽

pp. 959-962

Author(s):

Yusuke Kinoshita ◽

Yoshitaka Umeno ◽

Takayuki Kitamura

Keyword(s):

Electronic Structure ◽

Elastic Constant ◽

First Principles ◽

Electronic Structures ◽

Interplanar Spacing ◽

First Principles Calculation ◽

Mixing Rule ◽

Modulation Period ◽

The Difference ◽

Elastic Anomalies

Using the first-principles calculation, the elastic constant C44 of Ag/Al multilayers with different modulation periods from 0.43 nm to 2.27 nm has been evaluated in order to examine the effect of atomic and electronic structures on it. With increasing modulation period, C44 decreases and becomes close to that obtained by the conventional mixing rule, however, the difference of 8 % still remains at the modulation period of 2.27 nm. As C44 correlates with the average interplanar spacing, the decrease of C44 can be explained by the decrease of the charge density in the stacking direction due to the increase of the average interplanar spacing. The difference in the electronic structure is included in the effect of atomic structure.

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