Modeling Ti/Ge Distribution in LiTi2–xGex(PO4)3 NASICON Series by 31P MAS NMR and First-Principles DFT Calculations

2016 ◽  
Vol 138 (30) ◽  
pp. 9479-9486 ◽  
Author(s):  
Virginia Diez-Gómez ◽  
Kamel Arbi ◽  
Jesús Sanz
Keyword(s):  
Dft Calculations ◽  
First Principles ◽  
Mas Nmr ◽  
31P Mas Nmr

scholarly journals New Insights into Keggin-Type 12-Tungstophosphoric Acid from 31P MAS NMR Analysis of Absorbed Trimethylphosphine Oxide and DFT Calculations

2010 ◽  
Vol 6 (1) ◽  
pp. 137-148 ◽  
Author(s):  
Shing-Jong Huang ◽  
Chih-Yi Yang ◽  
Anmin Zheng ◽  
Ningdong Feng ◽  
Ningya Yu ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Tungstophosphoric Acid ◽  
Mas Nmr ◽  
Nmr Analysis ◽  
Keggin Type ◽  
31P Mas Nmr

A first-principles study on the electronic and optical properties of a type-II C2N/g-ZnO van der Waals heterostructure

2021 ◽  
Vol 23 (6) ◽  
pp. 3963-3973
Author(s):  
Jianxun Song ◽  
Hua Zheng ◽  
Minxia Liu ◽  
Geng Zhang ◽  
Dongxiong Ling ◽  
...  
Keyword(s):  
Optical Properties ◽  
Dft Calculations ◽  
First Principles ◽  
Van Der Waals ◽  
Band Alignment ◽  
Type Ii ◽  
Electronic And Optical Properties ◽  
Direct Bandgap ◽  
Van Der Waals Heterostructure ◽  
Vdw Heterostructure

The structural, electronic and optical properties of a new vdW heterostructure, C2N/g-ZnO, with an intrinsic type-II band alignment and a direct bandgap of 0.89 eV at the Γ point are extensively studied by DFT calculations.

Interface coupling and charge doping in graphene on ferroelectric BiAlO3(0001) polar surfaces

2021 ◽  
Vol 23 (5) ◽  
pp. 3407-3416
Author(s):  
Jin Yuan ◽  
Jian-Qing Dai ◽  
Cheng Ke ◽  
Zi-Cheng Wei
Keyword(s):  
Dft Calculations ◽  
Hybrid System ◽  
First Principles ◽  
Doping Effect ◽  
Coupling Mechanism ◽  
Polarization Reversal ◽  
Interface Coupling ◽  
Polar Surfaces ◽  
Charge Doping

The interface coupling mechanism, charge doping effect, and effect of polarization reversal in the graphene/BiAlO3(0001) hybrid system are explored by first-principles DFT calculations.

Prediction of Beryllium Clusters from First Principles: Be17 as a Promising New Material for Water Splitting

2021 ◽  
Author(s):  
Behnaz Abyaz ◽  
Zabiollah Mahdavifar ◽  
Georg Schreckenbach ◽  
Yang Gao
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Water Splitting ◽  
First Principles ◽  
Density Functional ◽  
Global Minimum ◽  
Functional Theory ◽  
New Material ◽  
Universal Structure

Evolutionary searches using the USPEX method (Universal Structure Predictor: Evolutionary Xtallography) combined with density functional theory (DFT) calculations were performed to obtain the global minimum structures of beryllium (Ben, n=3-25)...

scholarly journals Combining solid-state NMR spectroscopy with first-principles calculations – a guide to NMR crystallography

2016 ◽  
Vol 52 (45) ◽  
pp. 7186-7204 ◽  
Author(s):  
Sharon E. Ashbrook ◽  
David McKay
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
First Principles ◽  
Solid State Nmr ◽  
Nmr Spectra ◽  
First Principles Calculations ◽  
Recent Developments ◽  
Future Potential ◽  
Nmr Crystallography

DFT calculations are an important tool in assigning and interpreting NMR spectra of solids: we discuss recent developments and their future potential in the context of NMR crystallography.

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