scholarly journals Hybrid-functional calculations of electronic structure and phase stability of MO (M = Zn, Cd, Be, Mg, Ca, Sr, Ba) and related ternary alloy MxZn1−xO

RSC Advances ◽  
2019 ◽  
Vol 9 (15) ◽  
pp. 8507-8514 ◽  
Author(s):  
Jinying Yu ◽  
Mingke Zhang ◽  
Zihan Zhang ◽  
Shangwei Wang ◽  
Yelong Wu
Keyword(s):  
Electronic Structure ◽  
Ternary Alloy ◽  
Phase Stability ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Hybrid Functional ◽  
Hybrid Density Functional

MxZn1−xO ternary alloy formations were explored through the application of the SQS method and hybrid density functional calculations.

Insight into the band structure engineering of single-layer SnS2 with in-plane biaxial strain

2016 ◽  
Vol 18 (11) ◽  
pp. 7860-7865 ◽  
Author(s):  
Wei Zhou ◽  
Naoto Umezawa
Keyword(s):  
Electronic Structure ◽  
Band Structure ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Single Layer ◽  
Biaxial Strain ◽  
Structure Engineering ◽  
Hybrid Density Functional ◽  
Insight Into

The effects of in-plane biaxial strain on the electronic structure of a photofunctional material, single-layer SnS2, were systematically investigated using hybrid density functional calculations.

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.

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