scholarly journals First principle calculations of electronic and magnetic properties of Mn-doped CdS (zinc blende): a theoretical study

2017 ◽  
Vol 35 (3) ◽  
pp. 479-485 ◽  
Author(s):  
Nisar Ahmed ◽  
Azeem Nabi ◽  
Jawad Nisar ◽  
Muhammad Tariq ◽  
Muhammad Arshad Javid ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Density Functional ◽  
Magnetic Moments ◽  
Local Magnetic Moment ◽  
Ferromagnetic Phase ◽  
Generalized Gradient ◽  
Zinc Blende ◽  
Type Semiconductor ◽  
Ferromagnetic Interactions ◽  
Mn Doped

AbstractThe electronic structure and magnetic properties of Mn doped zinc blende cadmium sulfide Cd1-xMnxS (x = 6.25 %) have been studied using spin-polarized density functional theory within the framework of Generalized Gradient Approximation (GGA), its further corrections including Hubbard U interactions (GGA + U) and a model for exchange and correlation potential Tran Blaha modified Becke-Johnson (TB-mBJ). Ferromagnetic interactions have been observed between Mn atoms via S atom due to strong p-d hybridization. The magnetic moments on Mn and its neighboring atoms have also been studied in detail using different charge analysis techniques. It has been observed that p-d hybridization reduced the value of local magnetic moment of Mn in comparison to its free space charge value and produced small local magnetic moments on the nonmagnetic S and Cd host sites. The magnetocrystalline anisotropy in [1 0 0] and [1 1 1] directions as well as exchange splitting parameters Noα and Noβ have been analyzed to confirm that ferromagnetism exists. We conclude that the ferromagnetic phase in Mn-doped CdS is not stable in “near” configuration but it is stable for “far” configuration. Mn doped CdS is a p-type semiconductor and the d-states at the top of the valence band edge give a very useful material for photoluminescence and magneto-optical devices.

Electronic structure and magnetic properties of diluted magnetic semiconductor K and Mn co-doped BaCd2As2 from first-principles calculations

2014 ◽  
Vol 28 (14) ◽  
pp. 1450111 ◽  
Author(s):  
L. Hua ◽  
Q. L. Zhu
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Density Functional ◽  
Diluted Magnetic Semiconductor ◽  
Magnetic Semiconductor ◽  
Antiferromagnetic Coupling ◽  
Generalized Gradient ◽  
Diluted Magnetic ◽  
Mn Doped ◽  
Co Doped

In this paper, we have investigated the electronic structure and magnetic properties of K and Mn co-doped BaCd 2 As 2 using density functional theory within the generalized gradient approximation ( GGA ) + U schemes. Calculations show that the ground state magnetic structure of Mn -doped BaCd 2 As 2 is antiferromagnetic while K and Mn co-doped BaCd 2 As 2 is ferromagnetic. Electronic structures indicate that the superexchange mechanism leads to the antiferromagnetic coupling between Mn atoms in Mn -doped BaCd 2 As 2 while the hole-mediated Zener's p–d exchange mechanism leads to the ferromagnetic coupling between Mn atoms in K and Mn co-doped BaCd 2 As 2.

FIRST PRINCIPLES STUDY OF ELECTRONIC STRUCTURE AND MAGNETIC PROPERTIES OF HALF-METALLIC FULL-HEUSLER ALLOYS Co2MnSi and Co2FeSi

2010 ◽  
Vol 24 (08) ◽  
pp. 967-978 ◽  
Author(s):  
JINGSHAN QI ◽  
HAILIN YU ◽  
XUEFAN JIANG ◽  
DANING SHI
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Density Functional ◽  
Energy Gap ◽  
Magnetic Moments ◽  
Heusler Alloys ◽  
Lattice Parameters ◽  
Generalized Gradient ◽  
Half Metallicity ◽  
Half Metallic

We present a comprehensive investigation of the equilibrium structural, electronic and magnetic properties of C o2 MnSi and C o2 FeSi by density-functional theory (DFT) within the generalized gradient approximation (GGA) using the projected augmented wave (PAW) method. The on-site Coulomb interaction has also taken into account ( GGA +U) approach to unravel the correlation effects on the electronic structure. The change of the energy gap, "spin gap", Fermi energy level and magnetic moments with the lattice parameters is investigated. We found that the on-site correlation interaction in C o2 FeSi is stronger than in C o2 MnSi . So on-site electronic correlation is necessary for C o2 FeSi and the magnetic moments reproduce experimental results well by GGA +U. Further we also found that a moderate change of the lattice parameters does not change the half-metallic ferromagnet (HMF) behavior for both materials. Appearance of half-metallicity is consistent with the integral magnetic moments, which also agrees with the experiment measurements.

Structural, Electronic and Magnetic Properties of CaSe Doped with 3d (V, Cr and Mn)

SPIN ◽  
2021 ◽  
Author(s):  
Youcef Daoudi ◽  
Hadj Moulay Ahmed Mazouz ◽  
Brahim Lagoun ◽  
Ali Benghia
Keyword(s):  
Magnetic Properties ◽  
Transition Metal ◽  
Density Functional ◽  
Magnetic Moments ◽  
Plane Waves ◽  
Double Exchange ◽  
Spin Splitting ◽  
Full Potential ◽  
Generalized Gradient ◽  
Electronic And Magnetic Properties

We report first-principles investigation on structural, electronic and magnetic properties of 3d transition metal element-doped rock-salt calcium selenide Ca[Formula: see text]TMxSe (TM = V, Cr and Mn) at concentrations [Formula: see text] = 0.0625, 0.125 and 0.25. We performed the calculations in the framework of the density functional theory (DFT) using the full-potential linearized augmented plane waves plus local orbitals (FP-LAPW+lo) method within the Wu–Cohen generalized gradient approximation (WC-GGA) for the structural optimization and the Tran–Blaha modified Becke–Johnson (TBmBJ) potential for the electronic and the magnetic properties. The computed spin-polarized band structures and densities of states show that Ca[Formula: see text]CrxSe compounds at all studied concentrations are half-metallic ferromagnets with a complete spin polarization of 100% at Fermi-level while the Ca[Formula: see text]VxSe and Ca[Formula: see text]MnxSe are ferromagnetic semiconductors. The total magnetic moments for Ca[Formula: see text]VxSe, Ca[Formula: see text]CrxSe, and Ca[Formula: see text]MnxSe show the integer values of 3[Formula: see text][Formula: see text], 4[Formula: see text][Formula: see text], and 5[Formula: see text][Formula: see text], respectively, with a major contribution of transition metal elements (TM) in the total magnetization. Also, we reported the calculated exchange constants [Formula: see text] and [Formula: see text] and the band edge spin splitting of the valence ([Formula: see text]) and conduction ([Formula: see text]) bands. The ferromagnetism of these compounds is due to the super-exchange and the double-exchange mechanisms in addition to the strong p–d exchange interaction. Therefore, the predicted results indicate that the diluted Ca[Formula: see text]TMxSe (TM = V, Cr, Mn) compounds are suitable candidates for a possible application in the field of spintronic technology.

Magnetic Properties of Mn Doped NiO

2008 ◽  
Vol 55-57 ◽  
pp. 857-860 ◽  
Author(s):  
Ekaphan Swatsitang ◽  
A. Pimsawat
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Plane Wave ◽  
Density Functional ◽  
Program Package ◽  
Basis Set ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Generalized Gradient Approximation ◽  
Mn Doped

ABINIT program package based on Density Functional Theory (DFT) within the Generalized Gradient Approximation (GGA) and plane wave basis set are used to calculate the magnetic properties of Mn doped NiO. It was found that the magnetic properties of Mn doped NiO were changed from anti-ferromagnetic (pure NiO) to ferromagnetism. Increasing the concentrations of Mn, the magnetization of Mn doped NiO were increased (Ni31MnO32 = 66.69 µB, Ni30Mn2O32 = 69.59 µB and Ni29Mn3O32 = 72.42 µB).

Density Functional Theory Study of GdnO3 (n=1-5) Clusters

2012 ◽  
Vol 588-589 ◽  
pp. 51-54
Author(s):  
Lin Xu ◽  
Zong Lin Liu ◽  
Hong Kuan Yuan
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Density Functional ◽  
Magnetic Moments ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Average Binding Energy ◽  
Generalized Gradient Approximation ◽  
Electronic Configurations ◽  
Homo Lumo

The geometries, stabilities, electronic and magnetic properties of small GdnO3(n=1-5) clusters have been systematically studied by using density functional theory with the generalized gradient approximation. We found that the Gd atoms and O atoms in GdnO3clusters prefer three and two coordination, respectively, which origin from the electronic configurations of Gd and O atoms. The results show that Gd2O3cluster is more stable than its respective neighbors, which is reflected from its high average binding energy and high HOMO-LUMO gap. In addition, we calculate the magnetic properties of GdnO3clusters. The local magnetic moments of the Gd atom in the GdnO3clusters exhibit a weak dependence on the O atoms, which are slightly enhanced with the increasing of the number of Gd atom.

A Density Functional Theory Study of Gd8O12 Cluster

2012 ◽  
Vol 542-543 ◽  
pp. 1418-1421
Author(s):  
Qing Xiang Gao ◽  
Lin Xu ◽  
Bo Wu
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Density Functional ◽  
Magnetic Moments ◽  
Generalized Gradient ◽  
Cage Structure ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Spin Polarized ◽  
Ionic Bonds

The spin-polarized generalized gradient approximation to the density functional theory is used to determine the geometries, stability, electronic structures, and magnetic properties of the Gd8O12cluster. Our work reveals that the ground state configuration of the Gd8O12cluster is a hexahedral cage structure with Cisymmetry. The electronic and magnetic properties imply that the formations of the ionic bonds between the adjacent Gd and O atoms result in the high stability of the Gd8O12cluster, which is due to the charge transfers between the Gd 5d, 6s electrons to O 2p orbital. It is also confirmed by the electron densities of HOMO-LUMO states. In addition, the analysis of the magnetic properties implies the total magnetic moments are mostly dominated by the Gd 4f orbital.

scholarly journals Structural, elastic, electronic, and magnetic properties of quaternary alloys BBi0.75Mn0.125N0.125 : a first-principles study

2020 ◽  
Vol 66 (5 Sept-Oct) ◽  
pp. 627
Author(s):  
S. Tab ◽  
A. Boudali ◽  
M. Berber ◽  
M. Driss khodja ◽  
O. Lhaj El Hachemi ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Density Functional ◽  
Ferromagnetic Phase ◽  
Generalized Gradient ◽  
Quaternary Alloys ◽  
Functional Theory ◽  
Half Metallic ◽  
Electronic And Magnetic Properties ◽  
First Time ◽  
Metallic Ferromagnetism

In this study, we have employed the first-principle methods based on density functional theory to investigate the structural, elastic, electronic and magnetic properties of BBi0.75Mn0.125N0.125. The exchange and correlation potential are described by the generalized gradient approximation of Perdew, Burke and Ernzerhof (GGA-PBEsol) + SOC coupled with TB-mBJ approaches. The studied structure show that the compound BBi0.75Mn0.125N0.125 is stable in ferromagnetic phase, the elastic property indicate that the structure is brittle and mechanically stable. The half metallic description is predicted with energy spin band gap in spin up channel. The structure attributed half-metallic ferromagnetism could be suitable for spintronics devices. To our knowledge, this is the first time that a study has been done on this alloy and we would like it to serve as a reference for the next studies.

MAGNETIC PROPERTIES OF Fe DEPOSITED ON W(110) SURFACE: EFFECTS OF O CONTAMINATION AND O2 ADSORPTION

2016 ◽  
Vol 24 (01) ◽  
pp. 1750009 ◽  
Author(s):  
B. R. MALONDA-BOUNGOU ◽  
A. L. OKANA-LOMANGA ◽  
P. S. MOUSSOUNDA ◽  
B. M’PASSI-MABIALA ◽  
C. DEMANGEAT
Keyword(s):  
Magnetic Properties ◽  
Density Functional ◽  
Magnetic Moments ◽  
Geometry Optimization ◽  
Bridge Site ◽  
Generalized Gradient ◽  
Adsorption Sites ◽  
Generalized Gradient Approximation ◽  
Spin Polarized ◽  
Molecular Bonding

We have investigated the adsorption sites and the electronic structure correlated with the magnetic properties of ultrathin Fe films on W(110) system using spin-polarized calculations within the density-functional approach with generalized gradient approximation by the pseudopotential plane-wave code. For one Fe monolayer (ML) on W(110) system the Fe atoms prefer to bind on the bridge adsorption sites of the W(110) surface, with an inward relaxation of [Formula: see text]12.68%. The top and diagonal bridge sites investigated are energetically less favorable. We have shown that intermixing between Fe and W is unlikely: the surface ordered Fe–W alloy is unstable against the 1-ML Fe on W(110). While the control of oxygen element is known to be an important key to a perfect growth of Fe on W(110), its possible contamination is checked. Performing spin polarized calculations with the optimized geometry, the induced magnetic moments on W subsurface are obtained: the W atoms are always antiferromagnetically coupled to the Fe atoms, one exception being the case of the antiferromagnetic Fe surface where, due to frustration, the induced polarization on the W atoms is zero. The bridge site is the lower adsorption energy one for O2 molecular bonding perpendicular to the surface. In the case of O2 bonding parallel and oblique to the surface, it is always dissociated into two O atoms on Fe/W(110) surface through geometry optimization, for all considered sites.

First Principles Calculations of Magnetic Properties of LaMnO3 and La2/3 Al1/3 MnO3 Perovskite Manganites

2015 ◽  
Vol 754-755 ◽  
pp. 766-769
Author(s):  
A. Chik ◽  
S. Saad ◽  
F. Che Pa ◽  
C.K. Yeoh ◽  
R.M. Zaki
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
First Principles ◽  
Density Functional ◽  
Magnetic Moments ◽  
Perovskite Manganites ◽  
First Principles Calculations ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Generalized Gradient Approximation

The magnetic properties of the perovskite manganites LaMnO3(LMO) and La2/3Al1/3MnO3(LAMO) was presented. The calculations were made within density functional theory and generalized-gradient approximation (GGA) exchange correlations energy. It was found that LAMO exhibit magnetic properties and stabilizes in antiferromagnetic structure. However cell magnetization and magnetic moments reduce with inclusion of Al dopant.

THE FIRST PRINCIPLES CALCULATION OF STRUCTURAL, ELECTRONIC AND MAGNETIC PROPERTIES OF MnXY (X = Ru, Rh AND Y = Ga, Ge, Sb) ALLOYS

2011 ◽  
Vol 25 (26) ◽  
pp. 2079-2090 ◽  
Author(s):  
S. M. MONIRI ◽  
Z. NOURBAKHSH ◽  
M. MOSTAJABODAAVATI
Keyword(s):  
Magnetic Properties ◽  
Magnetic Moment ◽  
Density Functional ◽  
Magnetic Moments ◽  
Heusler Alloys ◽  
Local Magnetic Moment ◽  
First Principles Calculation ◽  
Functional Theory ◽  
Half Metallic ◽  
Electronic And Magnetic Properties

The structural, electronic and magnetic properties of MnXY ( X = Ru , Rh and Y = Ga , Ge , Sb ) Heusler alloys are studied using density functional theory by the WIEN2k package. These materials are ferromagnetic. Also they have some interesting half-metallic properties. The electron density of states, total and local magnetic moment of these alloys are calculated. We have calculated the effective Coulomb interaction U eff using the ab initio method. We have compared the magnetic moments of these alloys in GGA and LDA + U with the Slater–Pauling rule. Furthermore the effect of hydrostatic pressure on the magnetic moment of these alloys is studied. The calculated results are fitted with a second order polynomial.

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