Zobrazeno 1 - 10
of 134
pro vyhledávání: '"Bagayoko, D."'
We present an ab initio, self consistent density functional theory (DFT) description of ground state electronic and related properties of hexagonal boron nitride (hex-BN). We used a local density approximation (LDA) potential and the linear combinati
Externí odkaz:
http://arxiv.org/abs/2001.11596
Publikováno v:
Physics Letters A 377, 34-36 (2013)
We report results from an efficient, robust, ab-initio method for self-consistent calculations of electronic and structural properties of Ge. Our non-relativistic calculations employed a generalized gradient approximation (GGA) potential and the line
Externí odkaz:
http://arxiv.org/abs/1302.3396
Publikováno v:
Materials Chemistry and Physics, 136, 1137-1142 (2012)
The electronic structure of the ferroelectric crystal, NaNO$_2$, is studied by means of first-principles, local density calculations. Our ab-initio, non-relativistic calculations employed a local density functional approximation (LDA) potential and t
Externí odkaz:
http://arxiv.org/abs/1208.5710
Publikováno v:
AIP Advances 2, 032163 (2012)
We utilized a simple, robust, first principle method, based on basis set optimization with the BZW-EF method, to study the electronic and related properties of transition metal mono-nitrides: ScN and YN. We solved the KS system of equations self-cons
Externí odkaz:
http://arxiv.org/abs/1206.4277
Publikováno v:
AIP Advances 2, 012189 (2012)
We report self-consistent ab-initio electronic, structural, elastic, and optical properties of cubic SrTiO$_{3}$ perovskite. Our non-relativistic calculations employed a generalized gradient approximation (GGA) potential and the linear combination of
Externí odkaz:
http://arxiv.org/abs/1203.4892
An oversight of some previous density functional calculations of the band gaps of wurtzite and cubic InN and of wurtzite GaN by Rinke et al. [Appl. Phys. Lett. 89,161919, 2006] led to an inaccurate and misleading statement relative to limitations of
Externí odkaz:
http://arxiv.org/abs/1102.0498
An oversight of several previous local density approximation (LDA) results appears to have led to an incomplete picture of the actual capability of density functional theory (DFT), with emphasis on LDA, to describe and to predict the band gaps of sem
Externí odkaz:
http://arxiv.org/abs/1012.3187
Local Density Approximation Description of Electronic Properties of Wurtzite Cadmium Sulfide (w-CdS)
Publikováno v:
Can. J. Phys. 89 (3), 319-324 (2011)
We present calculated, electronic and related properties of wurtzite cadmium sulfide (w-CdS). Our ab-initio, non-relativistic calculations employed a local density functional approximation (LDA) potential and the linear combination of atomic orbitals
Externí odkaz:
http://arxiv.org/abs/1011.2793
Autor:
Ekuma, C. E., Bagayoko, D.
Publikováno v:
Jpn. J. Appl. Phys. 50 (2011) 101103
Ab-initio, self-consistent electronic energy bands of rutile TiO2 are reported within the local density functional approximation (LDA). Our first principle, non-relativistic and ground state calculations employed a local density functional approximat
Externí odkaz:
http://arxiv.org/abs/1011.1315
Publikováno v:
Physica B, Vol. 406, Issue 8, pg. 1477-1480 (2011)
Ab-initio, self-consistent electronic energy bands of zinc blende CdS are reported within the local density functional approximation (LDA). Our first principle, non-relativistic and ground state calculations employed a local density potential and the
Externí odkaz:
http://arxiv.org/abs/1011.1311