Ru2Ti1-xFexGe: Novel candidate for the spintronic applications

2015 ◽  
Vol 29 (09) ◽  
pp. 1550057
Author(s):  
A. Hamri ◽  
Z. Dridi ◽  
B. Hamri ◽  
A. Hallouche
Keyword(s):  
Magnetic Moment ◽  
Heusler Alloys ◽  
Exchange Potential ◽  
Full Potential ◽  
Generalized Gradient ◽  
Half Metallic ◽  
Augmented Plane Wave ◽  
Generalized Gradient Approximation ◽  
First Time ◽  
Linearized Augmented Plane Wave

The mechanical, electronic and magnetic properties of the full heusler alloys Ru 2 Ti 1-x Fe x Ge for the concentrations x = 0, 0.25, 0.5, 0.75, 1 using WIEN2k implementation of full potential linearized augmented plane wave (FP-LAPW) method in order to find a new compound for the spintronic applications within generalized gradient approximation (GGA) and modified Becke Johnson exchange potential with generalized gradient approximation (MBJ-GGA) as exchange correlation (XC) potential are reported for the first time. Our results show that the Fe incorporating in the Ru 2 TiGe created a half metallic (HM) gap at Fermi level (EF) in minority spin channel (MIC) and induced a magnetic moment on the paramagnetic Ru 2 TiGe . Moreover, the HM gap decreases with increasing the concentrations from 0.25 to 0.75, while the magnetic moment undergoes an inverse behavior.

First principle study of a new half-metallic ferrimagnetic full-Heusler alloy Ti2VPb

2016 ◽  
Vol 30 (12) ◽  
pp. 1650076
Author(s):  
Bouabdallah Hamri ◽  
Abdelkrim Hamri ◽  
Aida Hamri ◽  
Abbes Hallouche ◽  
Boucif Abbar
Keyword(s):  
Heusler Alloy ◽  
Full Potential ◽  
Generalized Gradient ◽  
Half Metallicity ◽  
Half Metallic ◽  
Augmented Plane Wave ◽  
Generalized Gradient Approximation ◽  
First Time ◽  
Linearized Augmented Plane Wave ◽  
Full Heusler

In this paper, we performed an ab initio calculation of the different properties of the full-Heusler alloy Ti2VPb which is reported for the first time using the WIEN2k implementation of the full potential linearized augmented plane wave (FPLAPW) scheme. In order to study this compound for magneto-electronic applications we used the generalized gradient approximation (GGA) approximation for its mechanical properties but the MBJ-GGA to better investigate the electronic properties. Our results show that the Ti2VPb compound exhibits half-metallicity at its equilibrium lattice 6.548 Å but a metallic character would occur with an expansion of its lattice parameters to 6.85 Å.

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.

First Principle Study on Electronic Structure of Nanocrystalline BaTiO3 Ceramics

2007 ◽  
Vol 336-338 ◽  
pp. 2510-2512
Author(s):  
Xiang Yun Deng ◽  
Long Tu Li ◽  
Xiao Hui Wang ◽  
Zhi Lun Gui
Keyword(s):  
Electronic Structure ◽  
Partial Density ◽  
Full Potential ◽  
Generalized Gradient ◽  
Augmented Plane Wave ◽  
Plane Wave Method ◽  
Generalized Gradient Approximation ◽  
Augmented Plane Wave Method ◽  
Nanocrystalline Batio3 Ceramics ◽  
Linearized Augmented Plane Wave

The full potential linearized augmented plane wave method within the generalized gradient approximation was used to calculate electronic structure of nanocrystalline BaTiO3 ceramics. We calculated the total and partial density of states of 50 nm BaTiO3 ceramics. The results show that the atoms distribution of nanograin BaTiO3 ceramics is different from those of coarse BaTiO3 ceramics. It is also revealed that the hybridization between Ti 3d and O 2p is very strong, which is very important to the ferroelectric stability of nanocrystalline BaTiO3 ceramics.

SEGREGATION OF Cu IN THE Cu/Ni MULTILAYERS

2008 ◽  
Vol 22 (20) ◽  
pp. 1893-1902
Author(s):  
L. Y. LI ◽  
G. H. YU ◽  
F. W. ZHU
Keyword(s):  
Approximation Formula ◽  
Full Potential ◽  
Slab Surface ◽  
Generalized Gradient ◽  
Augmented Plane Wave ◽  
Plane Wave Method ◽  
Generalized Gradient Approximation ◽  
Augmented Plane Wave Method ◽  
Linearized Augmented Plane Wave ◽  
Vacuum Effect

The segregation of Cu atoms in the Cu/Ni multilayers was investigated by means of the full-potential linearized augmented plane-wave method with the generalized-gradient approximation formula. We investigated the segregation of Cu atoms when the Cu/Ni slab is along the (001) and (111) directions, respectively. The results obtained show that at most one-layer Cu atoms can segregate to the Ni surface when Ni films are deposited on the Cu substrate and the segregation of Cu atoms is not sensitive to the orientation of the Cu/Ni slab surface. The result of Cu segregation is to reduce the vacuum effect.

Band Structure and Optical Properties of CuInSe2

2014 ◽  
Vol 894 ◽  
pp. 254-258
Author(s):  
Rong Zhen Chen ◽  
Clas Persson
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Coupling Effect ◽  
Full Potential ◽  
Spin Orbit Coupling ◽  
Generalized Gradient ◽  
Augmented Plane Wave ◽  
Generalized Gradient Approximation ◽  
Linearized Augmented Plane Wave ◽  
Good Agreement

In this work, the electronic structure and dielectric function of chalcopyrite CuInSe2 are presented. The results are based on the full-potential linearized augmented plane wave (FPLAPW) method using the generalized gradient approximation (GGA) plus an onsite Coulomb interaction U of the Cu d states. The dielectric constant, absorption coefficient and refractive index are explored by means of optical response. The spin-orbit coupling effect is considered for the calculations of electronic structure and optical properties. We find that the results based on our calculation method have good agreement compared with experimental and other earlier simulations results.

Theoretical approach to explore structural, electronic, magnetic, elastic and thermal characteristics of Heusler alloys CoYTiZ (Z = Al, Ga, Si, Ge)

2021 ◽  
Vol 35 (24) ◽  
Author(s):  
M. Shakil ◽  
Seemab Fatima Tufail ◽  
Muhammad Isa Khan ◽  
Saba Aziz ◽  
S. S. A. Gillani ◽  
...  
Keyword(s):  
Mechanical Stability ◽  
Heusler Alloys ◽  
Geometry Optimization ◽  
Thermal Characteristics ◽  
Full Potential ◽  
Generalized Gradient ◽  
Augmented Plane Wave ◽  
Quaternary Heusler Alloys ◽  
Ferro Magnetic ◽  
Linearized Augmented Plane Wave

In this study, structural, electronic, magnetic, elastic and thermal properties of Co-based Quaternary Heusler alloys (QHAs) CoYTiZ ([Formula: see text], Ga, Si, Ge) have been investigated by Wien2k code. The calculations have been performed using full-potential linearized augmented plane wave (FP-LAPW) method. Generalized Gradient Approximation (GGA) method has been adopted. Structural properties have been explored for three different Wyckoff positions. From the geometry optimization calculations, it is concluded that all these alloys are stable in Type-III crystal structure. Moreover, magnetic phase optimization revealed ferro-magnetic (FM) phase as stable one. Results of electronic properties have shown metallic character for CoYTiAl, CoYTiGa, CoYTiGe while nearly half metal (HM) character for CoYTiSi. Magnetic moment obeys Slater Pauling rule (SP) for these alloys. To check out the mechanical stability, elastic properties have been investigated. Elastic parameters have shown the ductile nature of these alloys. The values for melting temperature ([Formula: see text] have confirmed the thermal stability of the studied alloys.

scholarly journals The study of structural, elastic, electronic and optical properties of CsYx I(1 − x)(Y = F, Cl, Br) using density functional theory

2017 ◽  
Vol 35 (1) ◽  
pp. 197-210 ◽  
Author(s):  
Shabeer Ahmad Mian ◽  
Muhammad Muzammil ◽  
Gul Rahman ◽  
Ejaz Ahmed
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Full Potential ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Augmented Plane Wave ◽  
Generalized Gradient Approximation ◽  
G Ratio ◽  
Linearized Augmented Plane Wave ◽  
Incremental Addition

AbstractThe structural, electronic, elastic and optical properties of CsYx I(1 − x)(Y = F, Cl, Br) are investigated using full potential linearized augmented plane wave (FP-LAPW) method within the generalized gradient approximation (GGA). The ground state properties such as lattice constant (ao) and bulk modulus (K) have been calculated. The mechanical properties including Poisson’s ratio (σ), Young’s modulus (E), anisotropy factor (A) and shear modulus (G) were also calculated. The results of these calculations are comparable with the reported experimental and theoretical values. The ductility of CsYx I(1 − x) was analyzed using Pugh’s rule (B/G ratio) and Cauchy’s pressure (C12−C44). Our results revealed that CsF is the most ductile among the CsYxI(1 − x)(Y = F, Cl, Br) compounds. The incremental addition of lighter halogens (Yx) slightly weakens the strength of ionic bond in CsYxI(1 − x). Moreover, the optical transitions were found to be direct for binary and ternary CsYxI(1 − x). We hope that this study will be helpful in designing binary and ternary Cs halides for optoelectronic applications.

Mn-Disorder Effect on Magnetism and Half Metallicity of NiCoMnGa Quaternary Heusler Alloy

2012 ◽  
Vol 585 ◽  
pp. 270-273 ◽  
Author(s):  
Mukhtiyar Singh ◽  
Hardev S. Saini ◽  
Manish K. Kashyap
Keyword(s):  
Heusler Alloy ◽  
Full Potential ◽  
Generalized Gradient ◽  
Half Metallicity ◽  
Augmented Plane Wave ◽  
Generalized Gradient Approximation ◽  
Disorder Effect ◽  
Linearized Augmented Plane Wave ◽  
Mn Concentration ◽  
Disordered Alloy

The full potential linearized augmented plane wave (FPLAPW) method within generalized gradient approximation (GGA) has been used to investigate the effect of disorder between Ni and Mn atoms on the electronic and magnetic properties of NiCoMnGa quaternary Heusler alloy. We observed that the increase in Mn concentration in NiCoMnGa destroys the half metallicity and decreases the total magnetic moment. Further, the disordered alloy exists in ferrimagnetic (FiM) ground state rather than ferromagnetic (FM) one of ordered system due to antiparallel alignment of extra Mn atom with respect to original Mn atom.

Sign in / Sign up

Export Citation Format

Share Document