Ab initio studies of the cubic boron nitride (110) surface

2005 ◽  
Vol 574 (2-3) ◽  
pp. 269-286 ◽  
Author(s):  
Newton Ooi ◽  
James B. Adams
Keyword(s):  
Boron Nitride ◽  
Ab Initio ◽  
Cubic Boron Nitride

Ab initio interatomic potentials of cubic boron nitride

2003 ◽  
Vol 349 (1-2) ◽  
pp. 17-22 ◽  
Author(s):  
Ying Liu ◽  
Yanmei Kang ◽  
Nanxian Chen
Keyword(s):  
Boron Nitride ◽  
Ab Initio ◽  
Cubic Boron Nitride ◽  
Interatomic Potentials

AB-Initio Calculation of the optical Properties of BN(110) Surface.

2001 ◽  
Vol 677 ◽  
Author(s):  
Giancarlo Cappellini ◽  
Guido Satta ◽  
Maurizia Palummo ◽  
Giovanni Onida
Keyword(s):  
Optical Properties ◽  
Boron Nitride ◽  
Ab Initio ◽  
Ab Initio Calculation ◽  
Cubic Boron Nitride ◽  
Surface States ◽  
Surface Relaxation ◽  
Reflectance Anisotropy ◽  
Surface Optical ◽  
Existing Data

ABSTRACTWe study the optical properties of the nonpolar (110) surface of cubic Boron Nitride calculated within the first-pinciple DFT-LDA scheme. The reflectance anisotropy (RA) spectrum is analyzed in relation to the better known spectrum of the GaAs(110) surface. The influence of the ionicity on the surface relaxation, the surface states character and the surface optical spectra, is studied. Comparisons with existing data for the surface under study and results to the GaN(110) surface are also given.

Thermodynamic properties of cubic boron nitride under high pressure from ab initio calculations

2007 ◽  
Vol 141 (10) ◽  
pp. 577-581 ◽  
Author(s):  
Yun-Dong Guo ◽  
Xiao-Shu Song ◽  
Xi-Bo Li ◽  
Xiang-Dong Yang
Keyword(s):  
High Pressure ◽  
Boron Nitride ◽  
Thermodynamic Properties ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Cubic Boron Nitride

Ab initio Interatomic Potential of Cubic Boron Nitride.

ChemInform ◽  
2003 ◽  
Vol 34 (14) ◽  
Author(s):  
Ying Liu ◽  
Yanmei Kang ◽  
Nanxian Chen
Keyword(s):  
Boron Nitride ◽  
Ab Initio ◽  
Interatomic Potential ◽  
Cubic Boron Nitride

Ab initio Hartree–Fock study of the electronic charge density of the cubic boron nitride and its comparison with experiments

1996 ◽  
Vol 52 (4) ◽  
pp. 586-595 ◽  
Author(s):  
A. Lichanot ◽  
P. Azavant ◽  
U. Pietsch
Keyword(s):  
Charge Transfer ◽  
Boron Nitride ◽  
Charge Density ◽  
Ab Initio ◽  
Cubic Boron Nitride ◽  
Electronic Charge ◽  
Total Density ◽  
Electronic Charge Density ◽  
Acta Cryst ◽  
Hartree Fock

The electronic charge density of cubic boron nitride is calculated within the ab initio Hartree–Fock approximation using the program CRYSTAL. Based on Debye hypothesis, the thermal motion of atoms is considered by disturbing the atomic orbitals by mean-square displacements given from experiment. The calculated difference charge density obtained by subtraction of the total density and that of an independent atomic model (IAM) is characterized by a charge-density accumulation between next neighbours slightly shifted towards the nitrogen. The calculated X-ray structure amplitudes are compared with two different data sets [Josten (1985). Thesis. University of Bonn, Germany; Eichhorn, Kirfel, Grochowski & Serda (1991). Acta Cryst. B47, 843–848]. In both cases, very good agreement is found beyond the 420 reflection. The first six structure amplitudes are generally lower or larger compared with Josten's and Eichhorn et al.'s data, respectively. Whereas our charge density can be interpreted by a balanced ratio between covalent overlap and electronic charge transfer between neighbouring valence shells, the density plots calculated from experimental data express either the charge transfer (Josten, 1985) or the covalency (Eichorn et al., 1991).

Friction Paths for Cubic Boron Nitride: An Ab Initio Study

2007 ◽  
Vol 27 (2) ◽  
pp. 145-154 ◽  
Author(s):  
Jussi O. Koskilinna ◽  
Mikko Linnolahti ◽  
Tapani A. Pakkanen
Keyword(s):  
Boron Nitride ◽  
Ab Initio ◽  
Cubic Boron Nitride ◽  
Ab Initio Study

Quasi-Equilibrium Nucleation and Growth of Diamond and Cubic Boron-Nitride

1992 ◽  
Vol 242 ◽  
Author(s):  
Y. Bar-Yam ◽  
T. Lei ◽  
T. D. Moustakas ◽  
D. C. Allan ◽  
M. P. Teter
Keyword(s):  
Boron Nitride ◽  
Ab Initio ◽  
Time Scale ◽  
Cubic Boron Nitride ◽  
Nucleation And Growth ◽  
Material Structure ◽  
Quasi Equilibrium ◽  
Thermodynamic Quantities ◽  
Material Growth ◽  
Kinetic Processes

ABSTRACTMaterial growth is an inherently non-equilibrium process. However, thermodynamic considerations often provide important insight into material growth, the structure of grown materials, and process control parameters. In essence, thermodynamic considerations are important when activated processes are either slow or fast on the time scale of the growth. Activated kinetic processes are important when their time scale is the same as that of growth. Realistic ab-initio calculations of material structure and dynamics can provide a microscopic understanding of both thermodynamics and the kinetics of material growth. The primary focus of this article is a recently proposed defect-assisted multiple-regrowth stabilization of cubic phases. in this theory the incorporation of vacancies at the growth face changes the relative binding energy of cubic versus hexagonal phases so that diamond and cubic boron nitride can nucleate and grow. This theory predicts that diamond nucleation and growth is enhanced under electron rich or positive ion conditions. Experimental results on growth of both diamond and cubic boron nitride that motivate and support theoretical predictions are described. Cubic boron-nitride grows under off-stoichiometric conditions. The nucleation rate of diamond is increased by many orders of magnitude when a flux of electrons impinges upon the surface. Raman line broadening and ESR measurements indicate the presence of significant concentrations of point defects. Predictions and experimental evidence for both n and p type doping will be discussed. Ab-initio calculations of key kinetic processes and thermodynamic quantities for diamond and boron nitride growth are described.

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