Polarizability and charge density distribution in crystalline urea

2012 ◽  
Author(s):  
Mauro Ferrero ◽  
Bartolomeo Civalleri ◽  
Michel Rérat
Keyword(s):  
Density Distribution ◽  
Charge Density ◽  
Charge Density Distribution ◽  
Crystalline Urea

Characterization of the B⋯π-system interaction via topology of the experimental charge density distribution in the crystal of 3-chloro-7α-phenyl-3-borabicyclo[3.3.1]nonane

2004 ◽  
Vol 384 (1-3) ◽  
pp. 40-44 ◽  
Author(s):  
Konstatin A Lyssenko ◽  
Mikhail Yu Antipin ◽  
Mikhail E Gurskii ◽  
Yurii N Bubnov ◽  
Anna L Karionova ◽  
...  
Keyword(s):  
Density Distribution ◽  
Charge Density ◽  
Charge Density Distribution ◽  
Experimental Charge Density

Experimental charge density distribution and its correlation to structural and optical properties of Sm 3+ doped Nd 2 O 3 nanophosphors

2017 ◽  
Vol 35 (11) ◽  
pp. 1102-1114 ◽  
Author(s):  
Morris Marieli Antoinette ◽  
S. Israel ◽  
G. Sathya ◽  
Arlin Jose Amali ◽  
John L. Berchmans ◽  
...  
Keyword(s):  
Optical Properties ◽  
Density Distribution ◽  
Charge Density ◽  
Structural And Optical Properties ◽  
Charge Density Distribution ◽  
Experimental Charge Density

Correction: Experimental and theoretical charge density distribution in Pigment Yellow 101

2015 ◽  
Vol 17 (9) ◽  
pp. 6667-6667
Author(s):  
Jonathan J. Du ◽  
Linda Váradi ◽  
Jinlong Tan ◽  
Yiliang Zhao ◽  
Paul W. Groundwater ◽  
...  
Keyword(s):  
Density Distribution ◽  
Charge Density ◽  
Chem Phys ◽  
Charge Density Distribution ◽  
Phys Chem Chem Phys

Correction for ‘Experimental and theoretical charge density distribution in Pigment Yellow 101’ by Jonathan J. Du et al., Phys. Chem. Chem. Phys., 2015, DOI: 10.1039/c4cp04302b.

Charge Density Distribution of PbHfO3 in Antiferroelectric Phase

2007 ◽  
Vol 51 (92) ◽  
pp. 764 ◽  
Author(s):  
Yoshihiro Terado ◽  
Chikako Moriyoshi ◽  
Yoshihiro Kuroiwa ◽  
Hitoshi Kawaji ◽  
Tooru Atake
Keyword(s):  
Density Distribution ◽  
Charge Density ◽  
Charge Density Distribution ◽  
Antiferroelectric Phase

ELASTIC AND ELECTRONIC PROPERTIES OF Hf2SnC AND Hf2SnN

2009 ◽  
Vol 23 (26) ◽  
pp. 5155-5161 ◽  
Author(s):  
A. ROUMILI ◽  
Y. MEDKOUR ◽  
D. MAOUCH
Keyword(s):  
Plane Wave ◽  
Density Distribution ◽  
Charge Density ◽  
Electronic Properties ◽  
Generalized Gradient ◽  
Charge Density Distribution ◽  
Generalized Gradient Approximation ◽  
Equilibrium Volume ◽  
Pseudopotential Calculations ◽  
Experimental Values

Using plane wave pseudopotential calculations and the generalized gradient approximation, we have studied the structural, elastic, and electronic properties of Hf 2 SnC and Hf 2 SnN . Lattice parameters and equilibrium volume are in satisfactory agreement with the experimental values. Electronic properties show a metallic character of both compounds. Bonds are originally made from hybridized Hf d– C p (or N p) states, and Hf d– Sn p states, confirmed by strong coupling between Hf–C (or N), and Hf–Sn bonding from the charge density distribution.

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