First-Principles Insights into the Oxidation States and Electronic Structures of Ceria-Based Binary, Ternary, and Quaternary Oxides

2018 ◽  
Vol 123 (1) ◽  
pp. 175-184 ◽  
Author(s):  
Bingyun Ao ◽  
Ruizhi Qiu ◽  
Shu-Xian Hu
Keyword(s):  
First Principles ◽  
Electronic Structures ◽  
Oxidation States

scholarly journals Novel structural phases and the properties of LaX (X = P, As) under high pressure: first-principles study

RSC Advances ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 3058-3070
Author(s):  
Yu Zhou ◽  
Lan-Ting Shi ◽  
A-Kun Liang ◽  
Zhao-Yi Zeng ◽  
Xiang-Rong Chen ◽  
...  
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Thermodynamic Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Pressure Range ◽  
Mechanical Stability ◽  
First Principles Study

The structures, phase transition, mechanical stability, electronic structures, and thermodynamic properties of lanthanide phosphates (LaP and LaAs) are studied in the pressure range of 0 to 100 GPa by first principles.

Magnetism and electronic structures of bismuth (stannum) films at the CrI3 (CrBr3) interface

2021 ◽  
Vol 23 (7) ◽  
pp. 4255-4261
Author(s):  
Li Chen ◽  
Chuan Jiang ◽  
Maoyou Yang ◽  
Tao Hu ◽  
Yan Meng ◽  
...  
Keyword(s):  
First Principles ◽  
Electronic Structures ◽  
First Principles Calculations

From first-principles calculations, the magnetism and electronic structures of bilayer bismuth (stannum) films at the monolayer CrI3 (CrBr3) interface are studied.

The Quantum Length Dependence of Conductance in Molecular Device: An Ab Initio Study

2010 ◽  
Vol 663-665 ◽  
pp. 519-522
Author(s):  
Cai Juan Xia ◽  
Han Chen Liu ◽  
Ying Tang Zhang
Keyword(s):  
Electronic Transport ◽  
First Principles ◽  
Electronic Structures ◽  
Density Functional ◽  
Molecular Device ◽  
Functional Theory ◽  
Length Dependence ◽  
Molecular Conductance ◽  
Homo Lumo ◽  
Molecular Compounds

By Applying Nonequilibrium Green’s Function Formalism Combined First-Principles Density Functional Theory, we Investigate the Electronic Transport Properties of Thiophene and Furan Molecules with Different Quantum Length. the Influence of HOMO-LUMO Gaps and the Spatial Distributions of Molecular Orbitals on the Electronic Transport through the Molecular Device Are Discussed in Detail. the Results Show that the Transport Behaviors Are Determined by the Distinct Electronic Structures of the Molecular Compounds. the Length Dependence of Molecular Conductance Exhibits its Diversity for Different Molecules.

Oxidation States, Geometries, and Electronic Structures of Plutonium Tetroxide PuO4 Isomers: Is Octavalent Pu Viable?

2013 ◽  
Vol 52 (24) ◽  
pp. 14237-14245 ◽  
Author(s):  
Wei Huang ◽  
Wen-Hua Xu ◽  
Jing Su ◽  
W. H. E. Schwarz ◽  
Jun Li
Keyword(s):  
Electronic Structures ◽  
Oxidation States
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