scholarly journals First-principles calculation of effective onsite Coulomb interactions of3dtransition metals: Constrained local density functional approach with maximally localized Wannier functions

2006 ◽  
Vol 74 (23) ◽  
Author(s):  
Kazuma Nakamura ◽  
Ryotaro Arita ◽  
Yoshihide Yoshimoto ◽  
Shinji Tsuneyuki
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Local Density ◽  
Functional Approach ◽  
First Principles Calculation ◽  
Coulomb Interactions ◽  
Wannier Functions ◽  
Local Density Functional

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.

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.

Cubo-Octahedral B12 Clusters In Silicon Crystal

1996 ◽  
Vol 442 ◽  
Author(s):  
M. Okamoto ◽  
K. Hashimoto ◽  
K. Takayanagi
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Local Density ◽  
Silicon Crystal ◽  
Energy Difference ◽  
Functional Approach ◽  
Partial Density ◽  
Boron Clusters ◽  
Local Density Functional ◽  
Total Energy Difference

AbstractA new stable structure and the electronic structure of boron clusters in silicon crystal have been calculated using the first-principles local density functional approach for Si54B12H60 clusters. According to our calculation, the cubo-octahedral B12 cluster was found to be more stable than the icosahedral one proposed previously. The total energy difference was about 4.6 eV. The analysis of the partial density of states showed that the cubo-octahedral B12 cluster should act as a double acceptor.

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.

scholarly journals Structural and Electronic Properties of Orthorhombic Phase Bi2Se3 Based On First-Principles Study

2019 ◽  
Vol 16 (2) ◽  
pp. 77 ◽  
Author(s):  
Muhammad Zamir Mohyedin ◽  
Afiq Radzwan ◽  
Mohammad Fariz Mohamad Taib ◽  
Rosnah Zakaria ◽  
Nor Kartini Jaafar ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Local Density ◽  
Computer Code ◽  
First Principles Calculation ◽  
Generalized Gradient ◽  
Exchange Correlation ◽  
Percentage Difference ◽  
Structural And Electronic Properties

Bi2Se3 is one of the promising materials in thermoelectric devices and very useful out of environmental concern due to its efficiency to perform at room temperature. Based on the first-principles calculation of density functional theory (DFT) by using CASTEP computer code, structural and electronic properties of Bi2Se3 were investigated. The calculation is conducted within the exchange-correlation of local density approximation (LDA) and generalized gradient approximation within the revision of Perdew-Burke-Ernzerhof (GGA-PBE) functional. It was found that the results are consistent with previous works of theoretical study with small percentage difference. LDA exchange-correlation functional method is more accurate and have a better agreement than GGA-PBE to describe the structural properties of Bi2Se3 which consist of lattice parameters. LDA functional also shown more accurate electronic structure of Bi2Se3 that consist of band structure and density of states (DOS) which consistent with most previous theoretical works with small percentage difference. This study proves the reliability of CASTEP computer code and show LDA exchange-correlation functional is more accurate in describing the nature of Bi2Se3 compared to the other functionals.

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