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

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.

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Full-Potential KKR Calculations for Lattice Distortion of Impurities in Fe-Based Dilute Alloys, Based on the Generalized-Gradient Approximation

Proceedings of the 8th Pacific Rim International Congress on Advanced Materials and Processing ◽

10.1007/978-3-319-48764-9_349 ◽

2013 ◽

pp. 2821-2825 ◽

Cited By ~ 2

Author(s):

C. Liu ◽

M. Asato ◽

N. Fujima ◽

T. Hoshino

Keyword(s):

Lattice Distortion ◽

Full Potential ◽

Generalized Gradient ◽

Generalized Gradient Approximation ◽

Dilute Alloys ◽

Full Potential Kkr

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

Open Physics ◽

10.2478/s11534-008-0115-0 ◽

2008 ◽

Vol 6 (4) ◽

Cited By ~ 2

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).

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

Crystals ◽

10.3390/cryst10050342 ◽

2020 ◽

Vol 10 (5) ◽

pp. 342 ◽

Cited By ~ 1

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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