THEORETICAL PREDICTION OF A NEW TYPE OF HALF-METALLIC MATERIALS IN DOUBLE DEROVSKITE Pb2BB′O6 (B, B′ = 3d TRANSITION METAL) VIA FIRST-PRINCIPLE CALCULATIONS

SPIN ◽  
2014 ◽  
Vol 04 (01) ◽  
pp. 1450001
Author(s):  
HUEI-RU FUH ◽  
KE-CHUAN WENG ◽  
YUN-PING LIU ◽  
YIN-KUO WANG
Keyword(s):  
Transition Metal ◽  
Density Functional ◽  
Interaction Mechanism ◽  
Double Exchange ◽  
Double Perovskite ◽  
Generalized Gradient ◽  
Double Exchange Interaction ◽  
Half Metallic ◽  
Metal Atoms ◽  
Transition Metal Atoms

This study investigate the electronic structure of double perovskite Pb 2BB′ O 6 (B, B′ = 3d transition metal atoms) with ab initio calculation. Density functional theory with generalized gradient approximation (GGA) is used to determine the physical proprieties of the materials. Six new half-metallic (HM) materials are found from 45 [Formula: see text] combinations in double perovskite Pb 2BB′ O 6 (of 3d transition metal atoms). There are five ferromagnetic (FM)-HM materials ( Pb 2 ScCrO 6, Pb 2 ScMnO 6, Pb 2 TiVO 6, Pb 2 TiCrO 6 and Pb 2 CrMnO 6) and one ferrimagnetic (FiM)-HM material ( Pb 2 TiFeO 6). The HM property of the materials are attributed to the double-exchange interaction mechanism through the B(t2g)- O (2p)-B′(t2g) π-binding. Besides including the on site Coulomb interaction, GGA+U calculation is also carried out and the HM property is ensured.

scholarly journals Half-Metallic Property Induced by Double Exchange Interaction in the Double Perovskite Bi2BB′O6 (B, B′ = 3d Transitional Metal) via First-Principles Calculations

Materials ◽  
2019 ◽  
Vol 12 (11) ◽  
pp. 1844 ◽  
Author(s):  
Hong-Zong Lin ◽  
Chia-Yang Hu ◽  
Po-Han Lee ◽  
Albert Zhong-Ze Yan ◽  
Wen-Fang Wu ◽  
...  
Keyword(s):  
Exchange Interaction ◽  
Density Functional ◽  
Double Exchange ◽  
Double Perovskite ◽  
Transition Metal Ions ◽  
Spin Interaction ◽  
Metallic Materials ◽  
Generalized Gradient ◽  
Double Exchange Interaction ◽  
Half Metallic

In this paper, we identify three possible candidate series of half-metals (HM) from Bi-based double perovskites Bi2BB′O6 (BB′ = transition metal ions) through calculations utilizing the density functional theory (DFT) and full-structural optimization, in which the generalized gradient approximation (GGA) and the strong correlation effect (GGA + U) are considered. After observing the candidate materials under four types of magnetic states, i.e., ferromagnetic (FM), ferrimagnetic (FiM), antiferromagnetic (AF), and nonmagnetic (NM), we found eight promising candidates for half-metallic materials. Under the GGA scheme, there are three ferromagnetic-half-metal (FM-HM) materials, Bi2CrCoO6, Bi2CrNiO6 and Bi2FeNiO6, and three FiM-HM materials, Bi2FeZnO6, Bi2CrZnO6 and Bi2CoZnO6. With implementation of the Coulomb interaction correction (GGA + U), we find two stable half-metallic materials: Bi2CrNiO6 and Bi2CrZnO6. We determine that the stability of some of these materials are tied to the double exchange interaction, an indirect interaction within the higher powers of localized spin interaction among transition metals via oxygen ions. Found in half-metallic materials, and especially those in the ferromagnetic (FM) state, the double exchange interaction is recognized in the FM-HM materials Bi2CrCoO6 and Bi2FeNiO6.

scholarly journals Density functional studies of magneto-optic properties of Sr2GdReO6

2018 ◽  
Vol 4 (1) ◽  
pp. 13-19 ◽  
Author(s):  
Saadi Berri ◽  
Sabah Chami ◽  
Mourad Attallah ◽  
Mouloud Oumertem ◽  
Djamel Maouche
Keyword(s):  
Density Functional ◽  
Interaction Mechanism ◽  
Double Perovskite ◽  
Full Potential ◽  
Ambient Conditions ◽  
Generalized Gradient ◽  
Half Metallicity ◽  
Double Exchange Interaction ◽  
Electronic Band ◽  
Magneto Optic

The electronic structure and magneto-optic properties of the Sr2GdReO6 double perovskite were investigated using the full-potential linearized augmented plane wave (FPLAPW) method. Exchange correlation effects are treated using the generalized gradient approximations GGA, GGA + U and GGA + U + SOC approachs. At ambient conditions, these calculation predict a half-metallic character for Sr2GdReO6 material. The electronic band structures and density of states demonstrate that Sr2GdReO6 is HM with a magnetic moment of 9 µB/fu and HM flip gap of 1.82 eV. The half metallicity is attributed by the double-exchange interaction mechanism via the Gd(4f)–O(2p)–Re(t2g) π-bounding. These new double perovskite may become ideal candidate material for future spintronic applications. The analysis charge densities show that bonding character as a mixture of covalent and ionic nature. The optical properties are analyzed and the origin of some peaks in the spectra is described. Besides, the dielectric function ε(ω), refractive index n (ω) and extinction coefficient K (ω) for radiation up to 14 eV have also been reported.

First-Principle Calculations of Half-Metallic Double Perovskite La2BB´O6(B,B´=3d transition metal)

2013 ◽  
Vol 14 (1) ◽  
pp. 174-185 ◽  
Author(s):  
Y. P. Liu ◽  
S. H. Chen ◽  
H. R. Fuh ◽  
Y. K. Wang
Keyword(s):  
Transition Metal ◽  
Density Functional ◽  
Double Perovskite ◽  
Correlation Effect ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Half Metallic ◽  
Generalized Gradient Approximation ◽  
Full Structure ◽  
Magnetic States

AbstractIn this paper, we present calculations based on density functional theory using generalized gradient approximation (GGA) in double perovskite structure La2BB’O6 (B,B’ = 3d transition metal) out of combinational possibilities. Considering 4 types of magnetic states, namely, ferromagnetic (FM), ferrimagnetic (FiM), antiferromagnetics (AF), and nonmagnetic (NM) with full structure optimization, 13 possible surviving, stable FM/FiM-HM materials containing 6 FM-HM materials (La2ScNiO6, La2CrCoO6, La2CrNiO6, La2VScO6, La2VZnO6, and La2VNiO6) and 7 FiM-HM materials (La2VFeO6, La2ZnCoO6, La2TiCoO6, La2CrZnO6, La2CrMnO6, La2ScFeO6, and La2TiMnO6) are found. Considering the correlation effect (GGA+U), there are 6 possible half-metallic stable, surviving (HM) materials containing 3 FMHM materials (La2ScNiO6, La2CrCoO6, and La2CrNiO6) and 3 FiM-HM materials (La2VFeO6, La2ZnCoO6, and La2TiCoO6).

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.

A DENSITY-FUNCTIONAL-THEORY STUDY OF MAGNETIC ANISOTROPIES OF ONE-DIMENSIONAL Ni CHAINS AND MAGNETISM OF 3D TRANSITION METALS ON Au(110)-(1 × 2) SURFACE

2008 ◽  
Vol 15 (05) ◽  
pp. 567-579 ◽  
Author(s):  
WEI FAN ◽  
XIN-GAO GONG
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Functional Theory ◽  
Direction Parallel ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
The Density Functional Theory ◽  
Atomic Chains ◽  
Supported Ni

Based on the Density Functional Theory (DFT) with noncollinear-magnetism formulations, we have calculated the magnetism of single 3d transition-metal atoms and the magnetic anisotropies of supported Ni chains on the Au(110)-(1 × 2) surface. Our results for single absorbed 3d transition-metal atoms show that the surface relaxations enhance the orbital moments of left-end elements (Ti, V) and quenches the orbital moments of right-end elements (Fe, Co, Ni) on the Au(110)-(1 × 2) surface. The magnetic anisotropies of Ni atomic chains on the surface are closely related to orbital quenching. The easy magnetized axes change from the direction parallel to the chains to the direction perpendicular to the Ni chains when they absorb on the surface.

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