Ab initio cluster calculations for defects in the solid state

2005 ◽  
pp. 67-81 ◽  
Author(s):  
E. A. Colbourn ◽  
J. Kendrick
Keyword(s):  
Solid State ◽  
Ab Initio ◽  
Cluster Calculations

Boron Segregation on the ${\rm Si}(111)\sqrt{3} \times \sqrt{3}{\rm R}30^\circ$ Surface

2003 ◽  
Vol 10 (02n03) ◽  
pp. 201-205 ◽  
Author(s):  
Hongqing Shi ◽  
M. W. Radny ◽  
P. V. Smith
Keyword(s):  
Plane Wave ◽  
Ab Initio ◽  
Density Functional ◽  
Strong Support ◽  
Am1 Calculations ◽  
Segregation Energy ◽  
Additional Information ◽  
Boron Segregation ◽  
Cluster Calculations ◽  
Functional Code

In this paper we report the results of calculations of the energies associated with the segregation of boron on the [Formula: see text] surface. These calculations have been carried out using the plane wave pseudopotential density functional code fhi98md in a periodic slab formalism. The segregation energy is predicted to be -0.77 eV. This prediction is intermediate between the "experimentally determined" values of -0.33 eV and -0.48 eV, and the values of -1.83 eV and -2.10 eV determined from AM1 cluster calculations. Additional information has been obtained by performing ab initio density functional cluster calculations using the Gaussian98 code. These latter results indicate that the AM1 calculations significantly overestimate the segregation energy of boron on the [Formula: see text] surface. They also provide strong support for the fhi98md calculations.

Quantum Mechanical Cluster Calculations of Solids: The ab initio Perturbed Ion Method

1992 ◽  
pp. 605-618 ◽  
Author(s):  
V. Luaña ◽  
M. Flórez ◽  
E. Francisco ◽  
A. M. Pendás ◽  
J. M. Recio ◽  
...  
Keyword(s):  
Ab Initio ◽  
Quantum Mechanical ◽  
Cluster Calculations

scholarly journals Ab initio computation for solid-state 31P NMR of inorganic phosphates: revisiting X-ray structures

2019 ◽  
Vol 21 (19) ◽  
pp. 10070-10074 ◽  
Author(s):  
Kartik Pilar ◽  
Zeyu Deng ◽  
Molleigh B. Preefer ◽  
Joya A. Cooley ◽  
Raphaële Clément ◽  
...  
Keyword(s):  
Solid State ◽  
Chemical Shift ◽  
Ab Initio ◽  
Crystal Structures ◽  
31P Nmr ◽  
Geometry Optimization ◽  
Chemical Shift Tensors ◽  
X Ray ◽  
Ab Initio Computation ◽  
Inorganic Phosphates

The complete 31P NMR chemical shift tensors for 22 inorganic phosphates obtained from ab initio computation are found to correspond closely to experimentally obtained parameters. The cases where correspondence is significantly improved upon geometry optimization point to the crystal structures requiring correction.

scholarly journals Ab initio molecular dynamic study of solid-state transitions of ammonium nitrate

2016 ◽  
Vol 6 (1) ◽  
Author(s):  
Hongyu Yu ◽  
Defang Duan ◽  
Hanyu Liu ◽  
Ting Yang ◽  
Fubo Tian ◽  
...  
Keyword(s):  
Solid State ◽  
Ab Initio ◽  
Ammonium Nitrate ◽  
Molecular Dynamic ◽  
Dynamic Study ◽  
State Transitions ◽  
Molecular Dynamic Study
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