Full potential linearized augmented plane wave investigations of structural and electronic properties of pyrochlore systems

2004 ◽  
Vol 96 (11) ◽  
pp. 6482-6487 ◽  
Author(s):  
R. Terki ◽  
H. Feraoun ◽  
G. Bertrand ◽  
H. Aourag
Keyword(s):  
Plane Wave ◽  
Electronic Properties ◽  
Full Potential ◽  
Augmented Plane Wave ◽  
Structural And Electronic Properties ◽  
Linearized Augmented Plane Wave

Structural and Electronic Properties of Narrow Gap Zincblende and Chalcopyrite Compounds

1990 ◽  
Vol 193 ◽  
Author(s):  
T.M. de Pascale ◽  
F. Meloni ◽  
M. Serra ◽  
S. Massidda ◽  
A. Continenza ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Full Potential ◽  
Narrow Gap ◽  
Augmented Plane Wave ◽  
Bulk Semiconductors ◽  
Structural And Electronic Properties ◽  
Indium Compounds ◽  
Linearized Augmented Plane Wave ◽  
Ternary Semiconductors

ABSTRACTIndium compounds and corresponding epitaxially grown superlattices have provided good single crystals suitable for accurate experimental measurements and have added new interest to the study of the constituent bulk semiconductors and the II-IV-V2 chalcopyrite crystal phases. This paper reports results of structural and electronic properties of narrow gap binary and ternary semiconductors determined selfconsistently from first principles using both the full potential linearized augmented plane wave (FLAPW) and norm-conserving pseudopotentials (PP) total-energy methods.

CORRELATION BETWEEN LOCAL OXYGEN DISORDER AND ELECTRONIC PROPERTIES IN SUPERCONDUCTING RESR2CU3O6+X(RE = Y, YB)

2003 ◽  
Vol 17 (04n06) ◽  
pp. 873-878 ◽  
Author(s):  
A. PRODI ◽  
A. GAUZZI ◽  
E. GILIOLI ◽  
F. LICCI ◽  
M. MAREZIO ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Local Density ◽  
Full Potential ◽  
Orthorhombic Distortion ◽  
Augmented Plane Wave ◽  
Plane Wave Method ◽  
Structural And Electronic Properties ◽  
Large Elastic Strain ◽  
Linearized Augmented Plane Wave ◽  
Local Oxygen

This work aims at understanding the large reduction of superconducting critical temperature Tc observed in YSr 2 Cu 3 0 6+x as compared to its YBa 2 Cu 3 O 6+x counterpart (ΔTc = -30 K ). We report on a combined study of structural and electronic properties of RESr 2 Cu 3 O 6+x(RE = Y, Yb) polycrystalline samples. Neutron diffraction data and Cu NQR spectra show that, contrary to REBa 2 Cu 3 O 6+x RESr 2 Cu 3 O 6+x is locally tetragonal and no CuO chains are formed. This arises from the random occupancy of oxygen along the a- or b- direction in the basal planes. Ab-initio calculations of the electronic structure using the full-potential linearized-augmented-plane-wave method (FLAPW) in the local density approximation (LDA) suggest that the CuO chains are not formed because of the large elastic strain associated with the orthorhombic distortion produced by the chain formation. In addition, by using a [Formula: see text] supercell simulating the absence of chains, we find that oxygen disorder greatly alters the band structure near the Fermi level. Our analysis indicates that this alteration leads to a reduction of hole transfer from the CuO chains to the CuO 2 planes, which accounts for the reduction of Tc experimentally observed.

scholarly journals Study of Structural and Electronic Properties of Fluoride Perovskite KCaF3 using FP-LAPW Method

2017 ◽  
pp. 100-103
Author(s):  
K. Neupane ◽  
R. K. Thapa
Keyword(s):  
Electronic Properties ◽  
First Principles Calculation ◽  
Exchange Potential ◽  
Full Potential ◽  
Pressure Derivative ◽  
Augmented Plane Wave ◽  
Exchange Correlation ◽  
Equilibrium Lattice Constant ◽  
Structural And Electronic Properties ◽  
Linearized Augmented Plane Wave

To study the structural and electronic properties of cubical perovskite KCaF3, the first principles calculation within the full potential linearized augmented plane wave (FP-LAPW) method is applied. The exchange correlation effects are included through the GGA exchange potential. The calculated structural properties such as equilibrium lattice constant, the bulk modulus and its pressure derivative are in agreement with the published results of other authors. From our study we have found that the band gap of KCaF3 is 6.4 eV which is the indication of insulating behavior.The Himalayan Physics Vol. 6 & 7, April 2017 (100-103)

Structural And Electronic Properties of GaN/AL Interfaces

1997 ◽  
Vol 482 ◽  
Author(s):  
S. Picozzi ◽  
A. Continenza ◽  
S. Massidda ◽  
A. J. Freeman
Keyword(s):  
Electronic Properties ◽  
Ohmic Contacts ◽  
Local Density ◽  
Full Potential ◽  
Junction Region ◽  
Augmented Plane Wave ◽  
Structural And Electronic Properties ◽  
Transitivity Rule ◽  
Gap States ◽  
Linearized Augmented Plane Wave

AbstractThe structural and electronic properties of the GaN/Al interface are determined from first principles local density full potential linearized augmented plane wave (FLAPW) calculations. The charge distribution of the gap states as a function of the distance from the interface shows that the gap states induced into the semiconductor by the presence of Al are strongly localized in the junction region. Furthermore, we find that Al does not provide good ohmic contacts on the clean nitrides considered, in contrast with experimental results on chemically treated GaN, but in agreement with recent measurements on the clean surface[1]. We also study some auxiliary systems (all grown on a GaN substrate), i.e. the Al/AlN interface, the GaN/AlN heterojunction and the GaN/Al with an AlN intralayer (GaN-AlN/Al). The transitivity rule for the GaN/Al, AlN/Al and GaN/AlN interfaces is fairly well satisfied and small differences must be ascribed to differences in the interface morphology. Finally, we find that the AIN intralayer does not significantly affect the p-type Schottky barrier height of the GaN/Al interface.

Evolution of the electronic structure of metallic multilayers from two to threedimensionality. A Full Potential Linearized Augmented Plane Wave calculation.

2002 ◽  
Vol 727 ◽  
Author(s):  
A. M. Mazzone
Keyword(s):  
Plane Wave ◽  
Density Of States ◽  
Noble Metals ◽  
Full Potential ◽  
Metallic Multilayers ◽  
Augmented Plane Wave ◽  
Narrow Bandwidth ◽  
Epitaxial Multilayers ◽  
Linearized Augmented Plane Wave ◽  
Wave Calculation

AbstractFull Potential Linearized Augmented Plane Wave calculations have been performed for epitaxial multilayers formed by the noble metals Ag and Cu with a thickness n up to 10 layers. The multilayers have a fcc lattice and are pure or compositionally modulated with a structure of the type Agn Cun or (AgCu)n. For n in the range 2,3 the density of states, evaluated at paramagnetic level, exhibits a sharp reduction of the bandwidth which is consistent with the reduced coordination of these structures. For n ≤ 5 the density of states in the central layers converges to the bulk value while the outer layers retain the narrow bandwidth found at n=2. Due to the absence of charge intermixing and hybridization, these features are shared by multilayers of all composition.

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