Full-potential study of d-electrons effects on the electronic structure of wurtzite and zinc-blende InN

2006 ◽  
Vol 203 (1) ◽  
pp. 35-41 ◽  
Author(s):  
F. Litimein ◽  
B. Bouhafs ◽  
P. Ruterana
Keyword(s):  
Electronic Structure ◽  
Full Potential ◽  
Zinc Blende ◽  
Potential Study

scholarly journals The full-potential study of ErMg

2017 ◽  
Vol 836 ◽  
pp. 012044
Author(s):  
Meena Kumari ◽  
Manju Sikarwar ◽  
Priya Yadav ◽  
Priyanka Rajpoot ◽  
Shashank Nautiyal ◽  
...  
Keyword(s):  
Full Potential ◽  
Potential Study

Full-potential electronic structure of Hf2AlC and Hf2AlN

2007 ◽  
Vol 55 (12) ◽  
pp. 4161-4165 ◽  
Author(s):  
B DAOUDI ◽  
A YAKOUBI ◽  
L BELDI ◽  
B BOUHAFS
Keyword(s):  
Electronic Structure ◽  
Full Potential

Electronic Structure Of (AgSb)xPbn-2xTen

2003 ◽  
Vol 793 ◽  
Author(s):  
Daniel I Bilc ◽  
S.D. Mahanti ◽  
M.G. Kanatzidis
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Density Functional ◽  
Full Potential ◽  
Generalized Gradient ◽  
Two Component System ◽  
Functional Theory ◽  
Covalent Interaction ◽  
Salt Structure ◽  
Linearized Augmented Plane Wave

ABSTRACTComplex quaternary chalcogenides (AgSb)xPbn-2xTen (0<x<n/2) are thought to be narrow band-gap semiconductors which are very good candidates for room and high temperature thermoelectric applications. These systems form in the rock-salt structure similar to the well known two component system PbTe (x=0). In these systems Ag and Sb occupy Pb sites randomly although there is some evidence of short-range order. To gain insights into the electronic structure of these compounds, we have performed electronic structure calculations in AgSbTe2 (x=n/2). These calculations were carried out within ab initio density functional theory (DFT) using full potential linearized augmented plane wave (LAPW) method. The generalized gradient approximation (GGA) was used to treat the exchange and correlation potential. Spinorbit interaction (SOI) was incorporated using a second variational procedure. Since it is difficult to treat disorder in ab initio calculations, we have used several ordered structures for AgSbTe2. All these structures show semimetallic behavior with a pseudogap near the Fermi energy. Te and Sb p orbitals, which are close in energy, hybridize rather strongly indicating a covalent interaction between Te and Sb atoms.

scholarly journals Magnetic Properties and the Electronic Structure of the Gd0.4Tb0.6Co2 Compound

Materials ◽  
2020 ◽  
Vol 13 (23) ◽  
pp. 5481
Author(s):  
Marcin Sikora ◽  
Anna Bajorek ◽  
Artur Chrobak ◽  
Józef Deniszczyk ◽  
Grzegorz Ziółkowski ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Photoelectron Spectroscopy ◽  
Density Functional ◽  
Magnetic Measurements ◽  
Plane Waves ◽  
Full Potential ◽  
Theory Approach ◽  
Xps Spectra

We report on the comprehensive experimental and theoretical studies of magnetic and electronic structural properties of the Gd0.4Tb0.6Co2 compound crystallization in the cubic Laves phase (C15). We present new results and compare them to those reported earlier. The magnetic study was completed with electronic structure investigations. Based on magnetic isotherms, magnetic entropy change (ΔSM) was determined for many values of the magnetic field change (Δμ0H), which varied from 0.1 to 7 T. In each case, the ΔSM had a maximum around room temperature. The analysis of Arrott plots supplemented by a study of temperature dependency of Landau coefficients revealed that the compound undergoes a magnetic phase transition of the second type. From the M(T) dependency, the exchange integrals between rare-earth R-R (JRR), R-Co (JRCo), and Co-Co (JCoCo) atoms were evaluated within the mean-field theory approach. The electronic structure was determined using the X-ray photoelectron spectroscopy (XPS) method as well as by calculations using the density functional theory (DFT) based Full Potential Linearized Augmented Plane Waves (FP-LAPW) method. The comparison of results of ab initio calculations with the experimental data indicates that near TC the XPS spectrum collects excitations of electrons from Co3d states with different values of exchange splitting. The values of the magnetic moment on Co atoms determined from magnetic measurements, estimated from the XPS spectra, and results from ab initio calculations are quantitatively consistent.

Electronic Structure and Ferromagnetic Properties of Doped Calcium Sulfide Ca1−xTMxS (TM = V, Cr and Co)

SPIN ◽  
2020 ◽  
Vol 10 (02) ◽  
pp. 2050013 ◽  
Author(s):  
Amina Aiche ◽  
Abdelkader Tadjer ◽  
Hadj Moulay Ahmed Mazouz ◽  
Bendouma Doumi ◽  
Houari Khachai
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Density Functional ◽  
Double Exchange ◽  
Ferromagnetic State ◽  
Spin Splitting ◽  
Full Potential ◽  
Generalized Gradient ◽  
Metallic Behavior ◽  
Half Metallic

The electronic structure and magnetic properties of diluted Ca[Formula: see text]TMxS (TM[Formula: see text][Formula: see text][Formula: see text]V, Cr and Co) in the rocksalt structure at concentrations [Formula: see text], 0.125 and 0.25 were studied using the full-potential linearized augmented plane wave approximation of the density functional theory with the Wu-Cohen generalized gradient approximation (WC-GGA) and the Tran–Blaha-modified Becke–Johnson (TB-mBJ) potential. Features such as lattice constant, bulk modulus, spin-polarized band structures, total and local densities of states and magnetic properties have been computed. The electronic structure show that Ca[Formula: see text](V, Cr)xS at all the studied concentrations and the diluted Ca[Formula: see text]CoxS with [Formula: see text] compounds are half-metallic ferromagnets with spin polarization of 100%. The calculated total magnetic moments for Ca[Formula: see text]VxS and Ca[Formula: see text]CoxS show the same integer value of 3[Formula: see text][Formula: see text] per formula unit and Ca[Formula: see text]CrxS exhibit a total magnetic moment of 4[Formula: see text][Formula: see text], which confirm the half-metallic behavior of these compounds. We also calculated the values of the band edge spin splitting of the valence and conduction bands and the exchange constants. We have found that the ferromagnetic state is stable by the p-d exchange associated with the double-exchange mechanism. The diluted Ca[Formula: see text](V,Cr,Co)xS are found to be new promising candidates for spintronic applications.

Ab initio full-potential study of the fundamental properties of chalcopyrite semiconductors XPN 2 (X = H, Cu)

2019 ◽  
Vol 6 (7) ◽  
pp. 075906 ◽  
Author(s):  
T Ghellab ◽  
H Baaziz ◽  
Z Charifi ◽  
K Bouferrache ◽  
M A Saeed ◽  
...  
Keyword(s):  
Ab Initio ◽  
Full Potential ◽  
Fundamental Properties ◽  
Chalcopyrite Semiconductors ◽  
Potential Study
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