Full-potential calculations using the generalized gradient approximation: Structural properties of transition metals

1993 ◽  
Vol 48 (24) ◽  
pp. 18304-18307 ◽  
Author(s):  
V. Ozoliņš ◽  
M. Körling
Keyword(s):  
Transition Metals ◽  
Structural Properties ◽  
Full Potential ◽  
Generalized Gradient ◽  
Generalized Gradient Approximation

scholarly journals Full-Potential Screened KKR Calculations for Magnetism of Co2MnSi, Ni2MnAl and Ru2MnSi, Based on the Generalized Gradient Approximation

2008 ◽  
Vol 49 (8) ◽  
pp. 1760-1767 ◽  
Author(s):  
M. Asato ◽  
M. Ohkubo ◽  
T. Hoshino ◽  
F. Nakamura ◽  
N. Fujima ◽  
...  
Keyword(s):  
Full Potential ◽  
Generalized Gradient ◽  
Generalized Gradient Approximation

THE FIRST PRINCIPLE STUDY OF COMPARISON OF DIVALENT AND TRIVALENT IMPURITY IN RRAM DEVICES USING GGA+U

2021 ◽  
pp. 2150039
Author(s):  
EJAZ AHMAD KHERA ◽  
HAFEEZ ULLAH ◽  
MUHAMMAD IMRAN ◽  
HASSAN ALGADI ◽  
FAYYAZ HUSSAIN ◽  
...  
Keyword(s):  
Data Storage ◽  
Random Access ◽  
Resistive Random Access Memory ◽  
Full Potential ◽  
Generalized Gradient ◽  
Augmented Plane Wave ◽  
Generalized Gradient Approximation ◽  
Metal Insulator Metal ◽  
Structure Density ◽  
Linearized Augmented Plane Wave

Resistive switching (RS) performances had prodigious attention due to their auspicious potential for data storage. Oxide-based devices with metal insulator metal (MIM) structure are more valuable for RS applications. In this study, we have studied the effect of divalent (nickel) as well as trivalent (aluminum) dopant without and with oxygen vacancy (V[Formula: see text] in hafnia (HfO[Formula: see text]-based resistive random-access memory (RRAM) devices. All calculations are carried out within the full potential linearized augmented plane-wave (FP-LAPW) method based on the WIEN2k code by using generalized gradient approximation (GGA) and generalized gradient approximation with U Hubbard parameters (GGA+U) approach. The studies of the band structure, density of states and charge density reveal that HfNiO2+Vo are more appropriate dopant to enhance the conductivity for RRAM devices.

Electronic properties of austenite and martensite Fe-9%Mn alloys

Open Physics ◽  
2008 ◽  
Vol 6 (4) ◽  
Author(s):  
Ercan Uçgun ◽  
Hamza Ocak
Keyword(s):  
Total Energy ◽  
Electronic Properties ◽  
Lattice Relaxation ◽  
The Self ◽  
Full Potential ◽  
Generalized Gradient ◽  
Plane Wave Method ◽  
Lattice Constants ◽  
Generalized Gradient Approximation ◽  
Self Consistent

AbstractWe calculate the electronic properties of austenite and martensite Fe-9%Mn alloys using the self consistent full-potential linearized-plane-wave method under the generalized gradient approximation full lattice relaxation. By minimizing total-energy, the lattice constants in their ground states were determined. We discuss the total energy dependence of the volume, and density of states (DOS).

scholarly journals Computational Investigation of the Folded and Unfolded Band Structure and Structural and Optical Properties of CsPb(I1−xBrx)3 Perovskites

Crystals ◽  
2020 ◽  
Vol 10 (5) ◽  
pp. 342 ◽  
Author(s):  
Hamid M. Ghaithan ◽  
Zeyad A. Alahmed ◽  
Andreas Lyras ◽  
Saif M. H. Qaid ◽  
Abdullah S. Aldwayyan
Keyword(s):  
Optical Properties ◽  
Band Structure ◽  
Band Gap ◽  
Spectral Weight ◽  
Band Gap Energy ◽  
Full Potential ◽  
Generalized Gradient ◽  
Electronic And Optical Properties ◽  
Generalized Gradient Approximation ◽  
Direct Band

The structural, electronic, and optical properties of inorganic CsPb(I1−xBrx)3 compounds were investigated using the full-potential linear augmented-plane wave (FP-LAPW) scheme with a generalized gradient approximation (GGA). Perdew–Burke–Ernzerhof generalized gradient approximation (PBE-GGA) and modified Becke–Johnson GGA (mBJ-GGA) potentials were used to study the electronic and optical properties. The band gaps calculated using the mBJ-GGA method gave the best agreement with experimentally reported values. CsPb(I1−xBrx)3 compounds were wide and direct band gap semiconductors, with a band gap located at the M point. The spectral weight (SW) approach was used to unfold the band structure. By substituting iodide with bromide, an increase in the band gap energy (Eg) values of 0.30 and 0.55 eV, using PBE-GGA and mBJ-GGA potentials, respectively, was observed, whereas the optical property parameters, which were also investigated, demonstrated the reverse effect. The high absorption spectra in the ultraviolet−visible energy range demonstrated that CsPb(I1−xBrx)3 perovskite could be used in optical and optoelectronic devices by partly replacing iodide with bromide.

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