AB INITIO CALCULATION OF THE ELECTRONIC AND MECHANICAL PROPERTIES OF TRANSITION METALS AND THEIR NITRIDES

2004 ◽  
Vol 18 (07n08) ◽  
pp. 281-289 ◽  
Author(s):  
CHENG-BIN LI ◽  
MING-KAI LI ◽  
FU-QING LIU ◽  
XIANG-JUN FAN
Keyword(s):  
Mechanical Properties ◽  
Transition Metals ◽  
Ab Initio Calculations ◽  
Charge Density ◽  
Ab Initio ◽  
Electronic Properties ◽  
Density Of States ◽  
Ab Initio Calculation ◽  
Structural And Electronic Properties

The results of ab initio calculations of the bulk moduli (B0) and related structural and electronic properties of selected transition metals and their nitrides are presented. There is a correlation between B0 and valence charge density. B0 does not vary monotonically with the addition of d electrons. Charge density and density of states (DOS) plots enable us to explain it.

scholarly journals Assessment of Functionals for First-Principle Studies of the Structural and Electronic Properties ofδ-Bi2O3

2015 ◽  
Vol 2015 ◽  
pp. 1-9
Author(s):  
D. H. Galván ◽  
R. Núñez-González ◽  
R. Rangel ◽  
P. Alemany ◽  
A. Posada-Amarillas
Keyword(s):  
Band Structure ◽  
Charge Density ◽  
Electronic Properties ◽  
Density Of States ◽  
Lattice Parameter ◽  
Experimental Result ◽  
Ionic Character ◽  
High Symmetry ◽  
Density Profiles ◽  
Structural And Electronic Properties

Fully relativistic full-potential density functional calculations with an all-electron linearized augmented plane waves plus local orbitals method were carried out to perform a comparative study on the structural and electronic properties of the cubic oxideδ-Bi2O3phase, which is considered as one of the most promising materials in a variety of applications including fuel cells, sensors, and catalysts. Three different density functionals were used in our calculations, LDA, the GGA scheme in the parametrization of Perdew, Burke, and Ernzerhof (PBE96), and the hybrid scheme of Perdew-Wang B3PW91. The examined properties include lattice parameter, band structure and density of states, and charge density profiles. For this modification the three functionals reveal the characteristics of a metal and the existence of minigaps at high symmetry points of the band structure when spin-orbit coupling is taken into account. Density of states exhibits hybridization of Bi 6s and O 2p orbitals and the calculated charge density profiles exhibit the ionic character in the chemical bonding of this compound. The B3PW91 hybrid functional provided a better agreement with the experimental result for the lattice parameter, revealing the importance of Hartree-Fock exchange in this compound.

Ab initio calculations of structural and electronic properties of 6H-SiC(0001) surfaces

1997 ◽  
Vol 55 (16) ◽  
pp. 10561-10570 ◽  
Author(s):  
Magdalena Sabisch ◽  
Peter Krüger ◽  
Johannes Pollmann
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electronic Properties ◽  
Structural And Electronic Properties

Microwave measurements and ab initio calculations of structural and electronic properties of N-Et-1,2-azaborine

2009 ◽  
Vol 131 (22) ◽  
pp. 224312 ◽  
Author(s):  
Chakree Tanjaroon ◽  
Adam Daly ◽  
Adam J. V. Marwitz ◽  
Shih-Yuan Liu ◽  
Stephen Kukolich
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electronic Properties ◽  
Microwave Measurements ◽  
Structural And Electronic Properties

Structural and electronic properties of β-In2X3 (X=O, S, Se, Te) using ab initio calculations

2011 ◽  
Vol 519 (16) ◽  
pp. 5679-5683 ◽  
Author(s):  
S. Marsillac ◽  
N.S. Mangale ◽  
V. Gade ◽  
S.V. Khare
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electronic Properties ◽  
Structural And Electronic Properties

First-principle investigation of electronic structure and mechanical properties of AlMgB14

2009 ◽  
Vol 1224 ◽  
Author(s):  
Liwen F Wan ◽  
Scott P Beckman
Keyword(s):  
Mechanical Properties ◽  
Electronic Structure ◽  
Ab Initio ◽  
Density Of States ◽  
Fermi Energy ◽  
First Principle ◽  
Metal Atoms ◽  
Structural And Electronic Properties ◽  
The Impact ◽  
Atomic And Electronic Structure

AbstractThe structural and electronic properties of AlMgB14 are investigated using ab initio methods. The impact of vacancies and electron doping on the crystal’s atomic and electronic structure is investigated. It is found that removing metal atoms does not influence the density of states, except for changes to the Fermi energy. The density of states of the off-stoichiometric Al0.75Mg0.75B14 crystal and the AlMgB14 crystal with five electrons removed are nearly identical. The removal of six electrons results in an 11% contraction in the crystal’s volume. This is associate with the removal of electrons from the B atoms’ 2p-states.

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