Interactions between hydrogen impurities and vacancies in Mg and Al: A comparative analysis based on density functional theory

2009 ◽  
Vol 80 (18) ◽  
Author(s):  
Lars Ismer ◽  
Min Sik Park ◽  
Anderson Janotti ◽  
Chris G. Van de Walle
Keyword(s):  
Density Functional Theory ◽  
Comparative Analysis ◽  
Density Functional ◽  
Functional Theory

Liquid-Phase Exfoliated MoS2 Nanosheets Doped with p-type Transition Metals: A Comparative Analysis of Photocatalytic and Antimicrobial Potential combined with Density Functional Theory

2021 ◽  
Author(s):  
Ali Raza ◽  
Usman Qumar ◽  
Ali Haider ◽  
Sadia Naz ◽  
Junaid Haider ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Comparative Analysis ◽  
Liquid Phase ◽  
Transition Metals ◽  
Density Functional ◽  
Mos2 Nanosheets ◽  
Functional Theory ◽  
Type Transition ◽  
Liquid Phase Exfoliation ◽  
P Type

MoS2 nanosheets were developed by undertaking liquid-phase exfoliation of bulk counterparts. In order to enhance its photocatalytic properties, the host material was doped with p-type transition metals (i.e., Ag, Co,...

Interpretation of the IR and Raman spectra of morin by density functional theory and comparative analysis

2013 ◽  
Vol 64 ◽  
pp. 1-9 ◽  
Author(s):  
Jasmina M. Dimitrić Marković ◽  
Zoran S. Marković ◽  
Jugoslav B. Krstić ◽  
Dejan Milenković ◽  
Bono Lučić ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Comparative Analysis ◽  
Raman Spectra ◽  
Density Functional ◽  
Ir And Raman Spectra ◽  
Functional Theory ◽  
Ir And Raman

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

What correlation effects are covered by density functional theory?

2000 ◽  
Vol 98 (20) ◽  
pp. 1639-1658 ◽  
Author(s):  
Yuan He, Jurgen Grafenstein, Elfi Kraka,
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Effects ◽  
Functional Theory
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