scholarly journals Phase Stability and Electronic Structure of Prospective Sb-Based Mixed Sulfide and Iodide 3D Perovskite (CH3NH3)SbSI2

2018 ◽  
Vol 9 (14) ◽  
pp. 3829-3833 ◽  
Author(s):  
Tianyang Li ◽  
Xiaoming Wang ◽  
Yanfa Yan ◽  
David B. Mitzi
Keyword(s):  
Electronic Structure ◽  
Phase Stability ◽  
Mixed Sulfide

First principle study on phase stability and electronic structure of YCu

2007 ◽  
Vol 368 (6) ◽  
pp. 495-498 ◽  
Author(s):  
Y.J. Shi ◽  
Y.L. Du ◽  
G. Chen ◽  
G.L. Chen
Keyword(s):  
Electronic Structure ◽  
Phase Stability ◽  
First Principle

Electronic Structure and Phase Stability of PdPt Nanoparticles

2016 ◽  
Vol 7 (5) ◽  
pp. 736-740 ◽  
Author(s):  
Takayoshi Ishimoto ◽  
Michihisa Koyama
Keyword(s):  
Electronic Structure ◽  
Phase Stability

Amorphous phase stability and the interplay between electronic structure and topology

2017 ◽  
Vol 131 ◽  
pp. 131-140 ◽  
Author(s):  
Reza Mahjoub ◽  
Kevin J. Laws ◽  
Michael Ferry
Keyword(s):  
Electronic Structure ◽  
Amorphous Phase ◽  
Phase Stability ◽  
And Topology

scholarly journals Theoretical design of a technetium-like alloy and its catalytic properties

2019 ◽  
Vol 10 (21) ◽  
pp. 5461-5469
Author(s):  
Wei Xie ◽  
Michihisa Koyama
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Catalytic Activity ◽  
Density Of States ◽  
Phase Stability ◽  
Density Functional ◽  
Catalytic Properties ◽  
Functional Theory ◽  
Theoretical Design ◽  
Structure Phase

Based on the concept of density of states (DOS) engineering, we theoretically designed a pseudo-Tc material (Mo–Ru alloy) and investigated its electronic structure, phase stability and catalytic activity by using density functional theory.

Electronic Structure vs Phase in Al3V

1988 ◽  
Vol 141 ◽  
Author(s):  
J.-H. Xu
Keyword(s):  
Electronic Structure ◽  
Bulk Modulus ◽  
Total Energy ◽  
Crystal Structures ◽  
Lattice Constant ◽  
Density Of States ◽  
Phase Stability ◽  
Local Density ◽  
Young Modulus ◽  
Good Agreement

AbstractThe electronic structure of Al3V vs its two different crystal structures (DO22 and Ll2) were investigated using local density total energy approach. The calculated results of the total energy showed that in Al3V the tetragonal DO22 phase is energetically favored as compared to the cubic Ll2 phase, the total energy in the former case is about 60 mRy/F.U. lower than that in the later case. The calculated lattice constant (a=3.72 Å, c=8.20 Å) is in fairly good agreement with experiment (a=3.778 Å, c=8.326 Å),and the bulk modulus (1.3 Mbar) is comparable with the experimental Young modulus (150 GPa) for Al3Ti. Furthermore, it is interesting to note that the density of states at EF in the tetragonal DO22 phase (0.14 states/eV-F.U.) is about one order magnitude smaller than that in the Ll2 phase (2.89 states/eV-F.U.). The electronic structure of Al3V seems to be fairly satisfactory in explaining its phase stability.

The stability, electronic structure, elastic and metallic properties of manganese nitrides

RSC Advances ◽  
2015 ◽  
Vol 5 (2) ◽  
pp. 1620-1627 ◽  
Author(s):  
Ran Yu ◽  
Xiaoyu Chong ◽  
Yehua Jiang ◽  
Rong Zhou ◽  
Wen Yuan ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Phase Stability ◽  
First Principles ◽  
First Principles Calculations ◽  
The Stability

The phase stability, electronic structure, and elastic and metallic properties of manganese nitrides (Mn4N, Mn2N0.86, Mn3N2, and MnN) were extensively studied by first principles calculations.

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