Fermi surface of alkali metals using the full-potential linear muffin-tin orbital method and the generalized gradient approximation

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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Half-metallic ferromagnetism in V-doped ZnTe semiconductor at reduced dopant concentration

Modern Physics Letters B ◽

10.1142/s0217984914501048 ◽

2014 ◽

Vol 28 (13) ◽

pp. 1450104 ◽

Cited By ~ 8

Author(s):

M. Sajjad ◽

H. X. Zhang ◽

N. A. Noor ◽

S. M. Alay-e-Abbas ◽

M. Abid ◽

...

Keyword(s):

Density Functional ◽

Spin Exchange ◽

Density Functional Theory Calculations ◽

Orbital Method ◽

Ferromagnetic Behavior ◽

Full Potential ◽

Local Spin Density Approximation ◽

Generalized Gradient ◽

Half Metallic ◽

Bonding Properties

In this study, we examine the structural, electronic, magnetic and bonding properties of zincblende phase Zn 1-x V x Te (x = 0.0625, 0.125, 0.25) compounds to present them as suitable candidates for spintronic applications. Density functional theory calculations have been used by implementing the accurate full-potential linear-augmented-planewave plus local-orbital method. Structural properties have been computed using Wu–Cohen generalized gradient approximation, whereas the modified Becke and Johnson local (spin) density approximation (mBJLDA) function has been employed for the evaluating ground state electronic properties and ferromagnetic behavior. The half-metallic (HM) ferromagnetism in Zn 1-x V x Te is analyzed in terms of V -3d states and it is shown that mBJLDA predicts wide HM gaps which promise the possibility of achieving V -doped ZnTe with high Curie temperature. The spin exchange splittings Δx(d) and Δx(pd) have been estimated and the contribution of conduction band (CB) and valence band (VB) in exchange splitting is calculated in terms of the exchange constants N0α and N0β. Furthermore, spin-polarized charge density calculation is presented for elucidating the bonding nature, while pressure dependence of total magnetic moment for three concentrations of V -doped ZnTe is also discussed.

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

Physical Review B ◽

10.1103/physrevb.48.18304 ◽

1993 ◽

Vol 48 (24) ◽

pp. 18304-18307 ◽

Cited By ~ 156

Author(s):

V. Ozoliņš ◽

M. Körling

Keyword(s):

Transition Metals ◽

Structural Properties ◽

Full Potential ◽

Generalized Gradient ◽

Generalized Gradient Approximation

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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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Theoretical study of point defects in GaN and AlN; lattice relaxations and pressure effects

MRS Internet Journal of Nitride Semiconductor Research ◽

10.1557/s1092578300001447 ◽

1997 ◽

Vol 2 ◽

Cited By ~ 13

Author(s):

I. Gorczyca ◽

A. Svane ◽

N. E. Christensen

Keyword(s):

Theoretical Calculations ◽

Pressure Effects ◽

Function Technique ◽

Orbital Method ◽

Full Potential ◽

Cation Site ◽

Carbon Impurity ◽

Atomic Displacements ◽

Cubic Gan ◽

Linear Muffin Tin Orbital

Native defects and some common dopants (Mg, Zn, and C) in cubic GaN and AlN are examined by means of ab initio theoretical calculations using two methods: i) the Green's function technique based on the linear muffin-tin orbital method in the atomic-spheres approximation; ii) a supercell approach in connection with the full-potential linear muffin-tin-orbital method. We apply the first method to look mainly at the energetic positions of the defect and impurity states in different charge states and their dependence on hydrostatic pressure. The second method allows us to study lattice relaxations. Whereas small relaxations are found near vacancies and substitutional Mg and Zn, the calculations predict large atomic displacements around antisite defects and the substitutional carbon impurity on the cation site.

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