Cation Disorder in Pyrochlore Ceramics: 89Y MAS NMR and First-Principles Calculations

2009 ◽  
Vol 113 (43) ◽  
pp. 18874-18883 ◽  
Author(s):  
Simon W. Reader ◽  
Martin R. Mitchell ◽  
Karen E. Johnston ◽  
Chris J. Pickard ◽  
Karl R. Whittle ◽  
...  
Keyword(s):  
First Principles ◽  
Mas Nmr ◽  
First Principles Calculations ◽  
Cation Disorder

Exploiting the Chemical Shielding Anisotropy to Probe Structure and Disorder in Ceramics: 89Y MAS NMR and First-Principles Calculations

2012 ◽  
Vol 116 (6) ◽  
pp. 4273-4286 ◽  
Author(s):  
Martin R. Mitchell ◽  
Diego Carnevale ◽  
Robin Orr ◽  
Karl R. Whittle ◽  
Sharon E. Ashbrook
Keyword(s):  
First Principles ◽  
Mas Nmr ◽  
First Principles Calculations ◽  
Chemical Shielding

119Sn MAS NMR and first-principles calculations for the investigation of disorder in stannate pyrochlores

2011 ◽  
Vol 13 (2) ◽  
pp. 488-497 ◽  
Author(s):  
Martin R. Mitchell ◽  
Simon W. Reader ◽  
Karen E. Johnston ◽  
Chris J. Pickard ◽  
Karl R. Whittle ◽  
...  
Keyword(s):  
First Principles ◽  
Mas Nmr ◽  
First Principles Calculations

Structure and NMR assignment in AlPO4-15: A combined study by diffraction, MAS NMR and first-principles calculations

2009 ◽  
Vol 11 (5) ◽  
pp. 1001-1006 ◽  
Author(s):  
Peter J. Byrne ◽  
John E. Warren ◽  
Russell E. Morris ◽  
Sharon E. Ashbrook
Keyword(s):  
First Principles ◽  
Nmr Assignment ◽  
Mas Nmr ◽  
First Principles Calculations

17O MAS NMR and first principles calculations of ZrO2 polymorphs

2013 ◽  
Vol 555 ◽  
pp. 96-100 ◽  
Author(s):  
Helio R.X. Pimentel ◽  
Daniel L.M. Aguiar ◽  
Rosane A.S. San Gil ◽  
Eugenio F. Souza ◽  
Ary R. Ferreira ◽  
...  
Keyword(s):  
First Principles ◽  
Mas Nmr ◽  
First Principles Calculations

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

2014 ◽  
Vol 52 (12) ◽  
pp. 1025-1029
Author(s):  
Min-Wook Oh ◽  
Tae-Gu Kang ◽  
Byungki Ryu ◽  
Ji Eun Lee ◽  
Sung-Jae Joo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
X Ray ◽  
X Ray Absorption

To Bend or Not to Bend, the Dilemma of Multiple Bonds

2019 ◽  
Author(s):  
Michele Pizzocchero ◽  
Matteo Bonfanti ◽  
Rocco Martinazzo
Keyword(s):  
First Principles ◽  
2D Materials ◽  
Main Group ◽  
First Principles Calculations ◽  
Group 14 ◽  
Multiple Bonds ◽  
Main Group Elements ◽  
Structural Distortions

The manuscript addresses the issue of the structural distortions occurring at multiple bonds between high main group elements, focusing on group 14. These distortions are known as trans-bending in silenes, disilenes and higher group analogues, and buckling in 2D materials likes silicene and germanene. A simple but correlated \sigma + \pi model is developed and validated with first-principles calculations, and used to explain the different behaviour of second- and higher- row elements.

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