Structure and bonding in crystalline cesium uranyl tetrachloride under pressure

2016 ◽  
Vol 18 (27) ◽  
pp. 18398-18405 ◽  
Author(s):  
Hussien H. Osman ◽  
Pilar Pertierra ◽  
Miguel A. Salvadó ◽  
F. Izquierdo-Ruiz ◽  
J. M. Recio
Keyword(s):  
Hydrostatic Pressure ◽  
Bond Length ◽  
First Principles ◽  
Vibrational Frequencies ◽  
Structure And Bonding

First-principles simulations of Cs2UO2Cl4 under hydrostatic pressure reveal an unexpected variation of the U–O bond length and stretching vibrational frequencies.

Magnetic structure and bonding of rare-earth diboride compounds R B2 : First-principles calculations

2012 ◽  
Vol 249 (7) ◽  
pp. 1470-1476 ◽  
Author(s):  
S. Kacimi ◽  
B. Bekkouche ◽  
A. Boukortt ◽  
F. Zazoua ◽  
M. Djermouni ◽  
...  
Keyword(s):  
Rare Earth ◽  
Magnetic Structure ◽  
First Principles ◽  
First Principles Calculations ◽  
Structure And Bonding

An origin of excess vibrational entropies at grain boundaries in Al, Si and MgO: a first-principles analysis with lattice dynamics

2021 ◽  
Author(s):  
T. Yokoi ◽  
K. Ikawa ◽  
A. Nakamura ◽  
K. Matsunaga
Keyword(s):  
Bond Length ◽  
Grain Boundaries ◽  
First Principles ◽  
Lattice Dynamics ◽  
Excess Entropy ◽  
First Principle ◽  
Length Changes

Excess vibrational entropies are examined by performing first-principle lattice dynamics for grain boundaries in MgO, Al and Si. Bond-length changes are critical for excess entropy, although their bonding nature is originally very different.

First-principles vibrational studies of pentaerythritol crystal under hydrostatic pressure

2006 ◽  
Vol 422 (4-6) ◽  
pp. 397-401 ◽  
Author(s):  
W.F. Perger ◽  
S. Vutukuri ◽  
Z.A. Dreger ◽  
Y.M. Gupta ◽  
Ken Flurchick
Keyword(s):  
Hydrostatic Pressure ◽  
First Principles ◽  
Vibrational Studies
Sign in / Sign up

Export Citation Format

Share Document