scholarly journals Full-potential LAPW electronic structure study ofδ- plutonium and the (001) surface

2005 ◽  
Vol 72 (4) ◽  
Author(s):  
Xueyuan Wu ◽  
Asok K. Ray
Keyword(s):  
Electronic Structure ◽  
Structure Study ◽  
Full Potential

Electronic Structure, Pressure Dependence and Optical Properties of FeS2

1997 ◽  
Vol 491 ◽  
Author(s):  
D. Nguyen-Manh ◽  
D. G. Pettifor ◽  
H. M. Sithole ◽  
P. E. Ngoepe ◽  
C. Arcangeli ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Tight Binding ◽  
Structure Study ◽  
Dramatic Improvement ◽  
Full Potential ◽  
Iron Pyrite ◽  
Energy Band Gap ◽  
Equilibrium Lattice Constant ◽  
Observed Behaviour ◽  
Efficient Packing

ABSTRACTA revisited electronic structure study of iron pyrite, FeS2, has been performed using a new Tight-Binding Linear Muffin-Tin Orbital (TB-LMTO) technique in which the radii of overlapping MT spheres are determined from a full potential construction. The interstitial spheres were chosen to provide an efficient packing of space while ensuring that the overlap between the spheres remain small. We have found that this treatment of interstitial spheres results in a dramatic improvement in the description of the electronic structure and the binding energy curves for FeS2 in comparison with a previous LMTO calculation. In particular, the energy band gap, the equilibrium lattice constant and the bulk modulus are all in much better agreement with experimental observations. Moreover, the calculated equation of state is in excellent accord with recent measured P- V data up to pressures of 15GPa with overall deviations of less than 10%. The predicted reflectivity spectrum of FeS2 as a function of pressure gives the observed behaviour of the optical edge. The bonding behaviour the orthorhombic marcasite phase of FeS2 is also discussed within this new TB-LMTO formalism.

scholarly journals Electronic Structure Study of Divanadium Complexes with Rigid Covalent Coordination: Potential Molecular Qubits with Slow Spin Relaxation

2021 ◽  
Author(s):  
Stephen Sproules
Keyword(s):  
Electronic Structure ◽  
Spin Relaxation ◽  
Ground State ◽  
Electronic Structures ◽  
Structure Study ◽  
Ligand Shell

The electronic structures of homovalent [V2(μ-S2)2(R2dtc)4] (R = Et, iBu) and mixed-valent [V2(μ-S2)2(R2dtc)4]+ are reported here. The soft-donor, eight-coordinate ligand shell combined with the fully delocalised ground state provides a...

Full-potential electronic structure of Hf2AlC and Hf2AlN

2007 ◽  
Vol 55 (12) ◽  
pp. 4161-4165 ◽  
Author(s):  
B DAOUDI ◽  
A YAKOUBI ◽  
L BELDI ◽  
B BOUHAFS
Keyword(s):  
Electronic Structure ◽  
Full Potential

Electronic Structure Of (AgSb)xPbn-2xTen

2003 ◽  
Vol 793 ◽  
Author(s):  
Daniel I Bilc ◽  
S.D. Mahanti ◽  
M.G. Kanatzidis
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Density Functional ◽  
Full Potential ◽  
Generalized Gradient ◽  
Two Component System ◽  
Functional Theory ◽  
Covalent Interaction ◽  
Salt Structure ◽  
Linearized Augmented Plane Wave

ABSTRACTComplex quaternary chalcogenides (AgSb)xPbn-2xTen (0<x<n/2) are thought to be narrow band-gap semiconductors which are very good candidates for room and high temperature thermoelectric applications. These systems form in the rock-salt structure similar to the well known two component system PbTe (x=0). In these systems Ag and Sb occupy Pb sites randomly although there is some evidence of short-range order. To gain insights into the electronic structure of these compounds, we have performed electronic structure calculations in AgSbTe2 (x=n/2). These calculations were carried out within ab initio density functional theory (DFT) using full potential linearized augmented plane wave (LAPW) method. The generalized gradient approximation (GGA) was used to treat the exchange and correlation potential. Spinorbit interaction (SOI) was incorporated using a second variational procedure. Since it is difficult to treat disorder in ab initio calculations, we have used several ordered structures for AgSbTe2. All these structures show semimetallic behavior with a pseudogap near the Fermi energy. Te and Sb p orbitals, which are close in energy, hybridize rather strongly indicating a covalent interaction between Te and Sb atoms.

An electronic structure study of single native defects in beta -SiC

1993 ◽  
Vol 5 (7) ◽  
pp. 891-898 ◽  
Author(s):  
Lu Wenchang ◽  
Zhang Kaiming ◽  
Xie Xide
Keyword(s):  
Electronic Structure ◽  
Structure Study ◽  
Native Defects
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