Ferromagnetic ordering in chemically synthesized ZnS:Mn diluted magnetic semiconductor: A density functional theory explanation

2017 ◽  
Vol 381 (44) ◽  
pp. 3743-3746 ◽  
Author(s):  
D. Saikia ◽  
J.P. Borah
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Diluted Magnetic Semiconductor ◽  
Magnetic Semiconductor ◽  
Functional Theory ◽  
Diluted Magnetic ◽  
Ferromagnetic Ordering

scholarly journals Drastic improvement of Curie temperature by chemical pressure in N-type diluted magnetic semiconductor Ba(Zn,Co)$$_{2}$$As$$_{2}$$

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Licheng Fu ◽  
Yilun Gu ◽  
Guoxiang Zhi ◽  
Haojie Zhang ◽  
Rufei Zhang ◽  
...  
Keyword(s):  
Unit Cell Volume ◽  
Diluted Magnetic Semiconductor ◽  
Magnetic Semiconductor ◽  
Vital Role ◽  
Ferromagnetic Transition ◽  
Chemical Pressure ◽  
Tetragonal Crystal ◽  
Tetragonal Crystal Structure ◽  
Diluted Magnetic ◽  
Ferromagnetic Ordering

AbstractWe report the effect of chemical pressure on the ferromagnetic ordering of the recently reported n-type diluted magnetic semiconductor Ba(Zn$$_{1-x}$$ 1 - x Co$$_{x}$$ x )$$_{2}$$ 2 As$$_{2}$$ 2 which has a maximum $$T_C$$ T C $$\sim$$ ∼ 45 K. Doping Sb into As-site and Sr into Ba-site induces negative and positive chemical pressure, respectively. While conserving the tetragonal crystal structure and n-type carriers, the unit cell volume shrink by $$\sim$$ ∼ 0.3$$\%$$ % with 15$$\%$$ % Sr doping, but drastically increase the ferromagnetic transition temperature by 18$$\%$$ % to 53 K. Our experiment unequivocally demonstrate that the parameters of Zn(Co)As$$_{4}$$ 4 tetrahedra play a vital role in the formation of ferromagnetic ordering in the Ba(Zn,Co)$$_{2}$$ 2 As$$_{2}$$ 2 DMS.

Electronic Structure and Magnetic Properties of Ti-doped ZnO

2009 ◽  
Vol 1183 ◽  
Author(s):  
Soumia Lardjane ◽  
Ghouti Merad ◽  
Houda Imane Faraoun
Keyword(s):  
Density Functional ◽  
Room Temperature ◽  
Magnetic Semiconductor ◽  
Magnetic Element ◽  
Functional Theory ◽  
Magnetic Structures ◽  
Spintronic Devices ◽  
The Density Functional Theory ◽  
Doped Zno ◽  
Ferromagnetic Ordering

AbstractRecent experiments suggest that Ti doped ZnO can be a promising room temperature dilute magnetic semiconductor (DMS) and a potentially useful material for spintronic devices. Furthermore, the fact that Ti doped ZnO shows ferromagnetic behaviour despite it contains no magnetic element makes this system good candidate for theoretical investigation regarding the controversies about the origin of ferromagnetic ordering in TM-doped ZnO. In this work, the density functional theory (DFT) is used to calculate the electronic and magnetic structures of Ti-doped ZnO. The obtained results are used to discuss the origin of the ferromagnetism, and the contribution of different atoms in the magnetic moment.

Magnetic properties of cobalt single layer added on graphene: A density functional theory study

2015 ◽  
Vol 29 (02) ◽  
pp. 1450262 ◽  
Author(s):  
M. Afshar ◽  
H. Doosti
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Single Layer ◽  
Magnetic Ordering ◽  
Polarization Degree ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Half Metallic ◽  
Cobalt Layer ◽  
Ferromagnetic Ordering

In this paper, we have demonstrated magnetic ordering of single cobalt layer added on graphene using relativistic density functional theory at the level of generalized gradient approximation. We have shown that the single Co layer added on graphene show ferromagnetic ordering with perpendicular alignment to the graphene sheet. In the presence of spin-orbit coupling, a spin-polarization degree of about 92% was found for this quasi-two-dimensional magnetic system where it is shown a nearly half-metallic feature.

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.

scholarly journals (Ba,K)(Zn,Mn)2Sb2: A New Type of Diluted Magnetic Semiconductor

Crystals ◽  
2020 ◽  
Vol 10 (8) ◽  
pp. 690
Author(s):  
Shuang Yu ◽  
Guoqiang Zhao ◽  
Yi Peng ◽  
Xiancheng Wang ◽  
Qingqing Liu ◽  
...  
Keyword(s):  
Narrow Band ◽  
Diluted Magnetic Semiconductor ◽  
Parent Phase ◽  
Magnetic Semiconductor ◽  
Theoretical Models ◽  
Degenerate Semiconductor ◽  
New Type ◽  
Diluted Magnetic ◽  
Ferromagnetic Ordering ◽  
Very Low Temperature

A series of polycrystalline samples of a new diluted magnetic semiconductor (DMS) (Ba,K)(Zn,Mn)2Sb2 has been synthesized and systematically studied. The parent phase is the so-called “Zintl compound” BaZn2Sb2, a week-degenerate semiconductor with a narrow band gap of 0.2 eV. In (Ba,K)(Zn,Mn)2Sb2, the charge is doped by (Ba,K) substitution while the spin is independently doped by (Zn,Mn) substitution. (Ba,K)(Zn,Mn)2Sb2 and analogue (Ba,K)(Zn,Mn)2As2 have comparable narrow band gaps, carrier and spin concentrations. However, the former establishes a short-range spin-glass order at a very low temperature (<10 K), while the latter forms a long-range ferromagnetic ordering with a Curie temperature up to 230 K. The sharp contrast makes (Ba,K)(Zn,Mn)2Sb2 to be a touchstone for DMS theoretical models.

scholarly journals Tuning the electronic and magnetic properties of defect blue phosphorene by the adsorption of nonmetal atoms

2021 ◽  
Vol 2083 (2) ◽  
pp. 022065
Author(s):  
Guo An ◽  
Guoxiang Chen ◽  
Xiaona Chen ◽  
Jianmin Zhang
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
First Principles ◽  
Density Functional ◽  
Magnetic Semiconductor ◽  
Metallic Behavior ◽  
Functional Theory ◽  
Semiconductor Behavior ◽  
Semiconducting Behavior ◽  
Blue Phosphorene

Abstract Based on the first principles of density functional theory, the adsorption of nonmetallic atoms on the surface of defective blue phosphorene was investigated. The results show that the most stable sites of different nonmetallic atoms on the defect blue phosphorene are different. The nonmetal (B, C, N, O) atoms were adsorbed on SV and SW defects blue phosphorene respectively. It was observed that B, N adsorbed SV defect blue phosphorene systems exhibited semiconducting behavior, whereas O adsorbed SV defect blue phosphorene system exhibited metallic behavior, and C adsorbed SV defect blue phosphorene system exhibited magnetic semiconducting behavior. For SW defect blue phosphorene, the results show that B, N, adsorbed SW defect blue phosphorene showed magnetic semiconductor behavior, while C, O adsorbed SW defect blue phosphorene showed semiconductor behavior.

AB INITIO INVESTIGATIONS OF THE MAGNETISM IN DILUTED MAGNETIC SEMICONDUCTOR Fe-DOPED GaN

2014 ◽  
Vol 28 (04) ◽  
pp. 1450031
Author(s):  
JIE CHENG ◽  
JING ZHOU ◽  
WEI XU ◽  
PENG DONG
Keyword(s):  
Density Functional ◽  
Diluted Magnetic Semiconductor ◽  
Magnetic Semiconductor ◽  
Magnetic Behavior ◽  
Impurity Band ◽  
Full Potential ◽  
Fe Doping ◽  
Wurtzite Phase ◽  
Zinc Blend ◽  
Diluted Magnetic

In this paper, we present a first principle investigation on Fe -doped GaN with wurtzite and zinc-blend structure using full potential density functional calculations. Data point out that the magnetic behavior of Fe -doped GaN system is strongly dependent on Fe doping configurations. In agreement with the experimental reports, and independently by doping, antiferromagnetism occurs in the zinc-blend structure, while in the wurtzite structure ferromagnetism depends on the Fe doping configurations. Detailed analyses combined with density of state calculations support the assignment that the ferromagnetism is closely related to the impurity band at the origin of the hybridization of Fe 3d and N 2p states in the Fe -doped GaN of wurtzite phase.

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