Nitrogen and Phosphorous Impurities in Diamond

1989 ◽  
Vol 163 ◽  
Author(s):  
Koblar Jackson ◽  
Mark R. Pederson ◽  
Joseph G. Harrison
Keyword(s):  
Conduction Band ◽  
Impurity Atom ◽  
First Principles ◽  
Local Density Approximation ◽  
Local Density ◽  
Donor Level ◽  
Density Approximation ◽  
Impurity Site ◽  
Impurity Atoms ◽  
Center Position

AbstractIn this paper we use a first-principles local density approximation-based approach to study the properties of the n-type impurities nitrogen and phosphorous in diamond. We determine impurity donor level positions of 0.90 eV and 1.09 eV, respectively for C:N and C:P, measured relative to the bottom of the conduction band. We also study the energetics of impurity atom relaxation along the <111> direction in the diamond lattice. While experimental observations indicate a trigonal distortion about the impurity site, we find the on-center position for both impurity atoms to be stable against the simple <111> relaxation.

Possible Ferroelectricity in SnTiO3 by First-Principles Calculations

2002 ◽  
Vol 748 ◽  
Author(s):  
Yoshinori Konishi ◽  
Michio Ohsawa ◽  
Yoshiyuki Yonezawa ◽  
Yoshiya Tanimura ◽  
Toyohiro Chikyow ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Spontaneous Polarization ◽  
First Principles ◽  
Local Density Approximation ◽  
Lattice Structure ◽  
Local Density ◽  
Density Approximation ◽  
First Principles Calculations ◽  
Minimum Total Energy ◽  
The Moment

ABSTRACTThe prospect of lattice structure and ferroelectricity of SnTiO3 have been studied by first-principles calculations within local density approximation. The results showed that the SnTiO3 has the minimum total energy within almost tetragonal perovskite structure of a=b=3.80 Å, c=4.09 Å. The calculated electronic structure of SnTiO3 resembles that of PbTiO3 because the Ti 3d states, Sn 5s and 5p states hybridize with the O 2p orbitals. The moment of spontaneous polarization of SnTiO3 was estimated as 73 μ C/cm2, which is as large as that of PbTiO3.

FIRST PRINCIPLES STUDY OF BORON SEGREGATION ON THE ${\rm Si}(111)(\sqrt{3} \times \sqrt{3}){\rm R}30^{\circ}$ SURFACE

2009 ◽  
Vol 16 (02) ◽  
pp. 167-170 ◽  
Author(s):  
V. G. ZAVODINSKY ◽  
E. N. CHUKUROV ◽  
I. A. KUYANOV
Keyword(s):  
Plane Wave ◽  
First Principles ◽  
Local Density Approximation ◽  
Local Density ◽  
Experimental Studies ◽  
Basis Set ◽  
Published Data ◽  
Density Approximation ◽  
Segregation Energy ◽  
Boron Segregation

Segregation of boron on [Formula: see text] surface has been studied using the periodical calculations within the local density approximation. The obtained segregation energy (enthalpy) of about -1.9 eV is close to the published data of experimental studies and previous cluster semiempirical calculations. The influence of plane-wave basis set cutoff energy and the slab unit cell depth on the value of segregation energy has been investigated.

First-Principles Investigation of ThO2

2012 ◽  
Vol 535-537 ◽  
pp. 2531-2534 ◽  
Author(s):  
Ya Ping Li ◽  
Ping Qian ◽  
Li Jun Bai ◽  
Jin Chun Li ◽  
Jiang Shen
Keyword(s):  
Experimental Data ◽  
First Principles ◽  
Energy Band ◽  
Local Density Approximation ◽  
Local Density ◽  
Lattice Parameter ◽  
Density Approximation ◽  
Generalized Gradient ◽  
Generalized Gradient Approximation ◽  
Densities Of States

We systematically performed first-principles investigations of the structural properties, electron energy band, and densities of states (DOS) for ThO2. All calculations were carried out using the local density approximation (LDA), generalized gradient approximation (GGA), LDA+U, and GGA+U approaches. We also compared our findings with experimental data and other calculations. The lattice parameter obtained using the GGA+U agrees well with the experimental value.

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