First-principles pseudopotential in the local-density-functional formalism

1979 ◽  
Vol 39 (1) ◽  
pp. 75-90 ◽  
Author(s):  
Alex Zunger ◽  
Sid Topiol ◽  
Mark A. Ratner
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Local Density ◽  
Functional Formalism ◽  
Local Density Functional

Magnetic Properties of Embedded Rh Clusters in Ni Matrix

1995 ◽  
Vol 384 ◽  
Author(s):  
Zhi-Qiang Li ◽  
Yuichi Hashi ◽  
Jing-Zhi Yu ◽  
Kaoru Ohno ◽  
Yoshiyuki Kawazoe
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Density Functional ◽  
Local Density ◽  
Magnetic Moments ◽  
Functional Formalism ◽  
Rhodium Clusters ◽  
Spin Polarized ◽  
Local Density Functional

ABSTRACTThe electronic structure and magnetic properties of rhodium clusters with sizes of 1 - 43 atoms embedded in the nickel host are studied by the first-principles spin-polarized calculations within the local density functional formalism. Single Rh atom in Ni matrix is found to have magnetic moment of 0.45μB. Rh13 and Rhl 9 clusters in Ni matrix have lower magnetic moments compared with the free ones. The most interesting finding is tha.t Rh43 cluster, which is bulk-like nonmagnetic in vacuum, becomes ferromagnetic when embedded in the nickel host.

First-Principles Geometry Optimization of Polysilane

1988 ◽  
Vol 141 ◽  
Author(s):  
John W. Mintmire
Keyword(s):  
Total Energy ◽  
First Principles ◽  
Density Functional ◽  
Local Density ◽  
Minimum Energy ◽  
Geometry Optimization ◽  
Functional Approach ◽  
Energy Structure ◽  
Atomic Orbitals ◽  
Local Density Functional

AbstractA first-principles approach is reviewed for calculating the total energy of chain polymers using a linear combination of atomic orbitals local-density functional approach. The geometry for the all-trans conformation of polysilane is optimized by finding the minimum energy structure using this method.

Calculation of the Stability and the Polarizability of Isolated Fullerene Molecules as a Function of Charge State

1992 ◽  
Vol 270 ◽  
Author(s):  
Andrew A. Quong ◽  
Mark R. Pederson
Keyword(s):  
Dielectric Constant ◽  
Electronic Structure ◽  
Simple Model ◽  
First Principles ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Local Density ◽  
Neutral Molecule ◽  
Local Density Functional ◽  
The Stability

ABSTRACTWe present first-principles local density functional calculations of the electronic structure and energetics of neutral and negatively charged fullerene molecules. We find thatthe negatively charged -1 state is stable relative to the neutral molecule and that the -2 state is stable relative to the neutral molecule but not to the -1 state of the molecule. We have also performed calculations of the electronic polarizabilities for different charged states and developed a simple model to estimate the dielectric constant of fullerene based crystals.

Boron Clusters in a Complex Defect in Silicon

1998 ◽  
Vol 510 ◽  
Author(s):  
M. Okamoto ◽  
K. Takayanagi ◽  
S. Takeda
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Local Density ◽  
Silicon Crystal ◽  
Functional Approach ◽  
The Other ◽  
Silicon Clusters ◽  
Boron Clusters ◽  
Complex Defect ◽  
Local Density Functional

AbstractWe have investigated stability of a new kind of boron clusters in silicon crystal using the first-principles local density functional approach. In the calculation, we used three types of hydrogenterminated silicon clusters; one of these types included the four interstitial cluster I4 as a complex defect. According to our calculation, we found that a new kind of boron clustering of n-borons substituted I4 (n < 3) became most stable when the ratio r = N(Bi) / (N(Sii) + N(Bi) in a confined area was less than or equal to 1/2, where N(B) is a number of interstitial boron atoms and N(Sii) is that of interstitial silicon atoms. On the other hand, when r was greater than 1/2, the l4 would be destroyed to create the [100] split boron pair, the [110] split silicon pair, and/or the substitutional boron and interstitial silicon pair.

NONCOLLINEAR MAGNETISM: EFFECTS OF SYMMETRY AND RELATIVITY

1996 ◽  
Vol 10 (06) ◽  
pp. 189-201 ◽  
Author(s):  
L.M. SANDRATSKII ◽  
J. KÜBLER
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Local Density ◽  
Weak Ferromagnetism ◽  
Itinerant Electron ◽  
Electron Systems ◽  
First Principles Calculations ◽  
Spiral Structures ◽  
Local Density Functional

We give a brief review of the theory of noncollinear order in itinerant electron systems. The theory is an example of the use of the local density-functional approximation for first-principles calculations. We emphasize the role of symmetry arguments since they facilitate the calculations and make the physics of the problem transparent. We choose as examples spiral structures like those found experimentally in fcc Fe, the canted states of U 3 P 4 and weak ferromagnetism in α- Fe 2 O 3 and show that these different phenomena are explained by the theory.

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