Density-functional theory of Wigner crystallization in two dimensions

1995 ◽  
Vol 51 (4) ◽  
pp. 2588-2591 ◽  
Author(s):  
Niharendu Choudhury ◽  
Swapan K. Ghosh
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Two Dimensions ◽  
Functional Theory ◽  
Wigner Crystallization

Density functional theory (DFT) study of BaScO3H0.5 compound and its hydrogen storage properties

2019 ◽  
Vol 97 (11) ◽  
pp. 1191-1199 ◽  
Author(s):  
Aysenur Gencer ◽  
Gokhan Surucu
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Storage ◽  
Density Functional ◽  
Two Dimensions ◽  
Three Dimensions ◽  
Stable Phase ◽  
Partial Density ◽  
Functional Theory ◽  
Hydrogen Storage Properties ◽  
Storage Properties

BaScO3 and its hydride BaScO3H0.5 have been investigated using density functional theory (DFT) with the generalized gradient approximation (GGA). BaScO3 perovskite can crystallize in five possible crystal structures: orthorhombic (Pnma), tetragonal (P4mm), rhombohedral (R-3c), hexagonal (P63/mmc), and cubic (Pm-3m). These five possible phases have been optimized to obtain the most stable phase of BaScO3. The orthorhombic phase, being the most stable and having the lowest volume among the studied phases, has been considered for hydrogen bonding studies, and BaScO3H0.5 has been obtained. The electronic properties including band structure and corresponding partial density of states have been obtained for both BaScO3 and BaScO3H0.5 compounds. In addition, partial charge analysis has been performed. The calculated elastic constants have been used to obtain mechanical properties, such as bulk modulus, shear modulus, Young’s modulus, and Poisson’s ratio. Also, direction-dependent elastic properties have been studied in two dimensions and three dimensions. BaScO3 and BaScO3H0.5 compounds have ionic bonding and they are ductile materials. Moreover, the hydrogen storage properties of BaScO3H0.5 have been investigated and it is found that the gravimetric hydrogen storage capacity is 0.22 wt% and the hydrogen desorption temperature is determined as 1769.70 K.

Density-functional theory of Wigner crystallization

1978 ◽  
Vol 18 (12) ◽  
pp. 6506-6509 ◽  
Author(s):  
H. B. Shore ◽  
E. Zaremba ◽  
J. H. Rose ◽  
L. Sander
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Wigner Crystallization

DENSITY FUNCTIONAL THEORY AND STATISTICAL GAUGE FIELDS

1993 ◽  
Vol 07 (29n30) ◽  
pp. 1941-1946
Author(s):  
MICHAEL R. GELLER
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Two Dimensions ◽  
Gauge Potential ◽  
Gauge Fields ◽  
Recent Proposal ◽  
Functional Theory ◽  
Exchange Correlation ◽  
Correlation Vector ◽  
Chern Simons

We consider the possibility that the exchange-correlation vector potential of density functional theory and the Chern-Simons gauge potential, used to change the statistics of particles in two dimensions, are related. By comparing the corresponding gauge invariant field strengths and their dependence on density and external magnetic field, we find no connection between these two potentials, in contrast to a recent proposal.

Adiabatic connection in density functional theory in two-dimensions: A semi-analytic wavefunction based study for two-electron atomic systems

2019 ◽  
Vol 151 (20) ◽  
pp. 204104
Author(s):  
Rabeet Singh ◽  
Bikash Patra ◽  
Abhilash Patra ◽  
Manoj K. Harbola ◽  
Prasanjit Samal
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Two Dimensions ◽  
Functional Theory ◽  
Atomic Systems

scholarly journals Density functional theory of freezing for soft interactions in two dimensions

2006 ◽  
Vol 75 (4) ◽  
pp. 583-589 ◽  
Author(s):  
S. van Teeffelen ◽  
C. N Likos ◽  
N Hoffmann ◽  
H Löwen
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Two Dimensions ◽  
Functional Theory ◽  
Soft Interactions
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