Electronic and magnetic properties of Mn-doped ZnO: Total-energy calculations

ABSTRACTA KKR program for self-consistent electronic structure and total energy calculations of complex solids has been developed. This program has been used to study structural, electronic and magnetic properties of a number of solids. In this paper, we give a description of several numerical techniques used in this KKR program which might be of use to other practitioners. We also present some results obtained using this program: c/a ratio of hexagonal Y, elastic constants of Mo, TiC and MgO, and static spin susceptibility of Pd.

Download Full-text

Mn-doped ZnO nanoparticles: Preparation, characterization, and calculation of electronic and magnetic properties

Microelectronic Engineering ◽

10.1016/j.mee.2013.01.061 ◽

2013 ◽

Vol 108 ◽

pp. 158-162 ◽

Cited By ~ 29

Author(s):

Pairot Moontragoon ◽

Supree Pinitsoontorn ◽

Prasit Thongbai

Keyword(s):

Magnetic Properties ◽

Zno Nanoparticles ◽

Electronic And Magnetic Properties ◽

Doped Zno ◽

Mn Doped

Download Full-text

Structural, electronic and magnetic properties of Mn doped ZnO nanoplates synthesized by electrodeposition method

Journal of Electron Spectroscopy and Related Phenomena ◽

10.1016/j.elspec.2019.146892 ◽

2019 ◽

Vol 237 ◽

pp. 146892

Author(s):

Nur Kicir ◽

Tunc Tüken ◽

Mustafa Akyol ◽

Ahmet Ekicibil ◽

Yüksel Ufuktepe

Keyword(s):

Magnetic Properties ◽

Electronic And Magnetic Properties ◽

Electrodeposition Method ◽

Doped Zno ◽

Mn Doped

Download Full-text

The effect of native vacancy defects on electronic and magnetic properties of ZnO:Mn system

International Journal of Modern Physics B ◽

10.1142/s0217979220502100 ◽

2020 ◽

Vol 34 (21) ◽

pp. 20502100

Author(s):

Chun-An Wang ◽

Jun-Xian Li ◽

Si-Lie Fu ◽

Jia-Yi Bao ◽

Tao Lei ◽

...

Keyword(s):

Magnetic Properties ◽

Nearest Neighbor ◽

Antiferromagnetic Phase ◽

Vacancy Defects ◽

Electronic And Magnetic Properties ◽

Doped Zno ◽

O Vacancy ◽

P Type ◽

Mn Doped ◽

Zn Vacancy

In this paper, the plane wave ultra-soft pseudopotential method was performed to analyze the effect of neutral Zn vacancy (V[Formula: see text]) and O vacancy (V[Formula: see text]) on the electronic and magnetic properties of Mn-doped ZnO systems. In a [Formula: see text] ZnO:Mn supercell, the sites of V[Formula: see text] and V[Formula: see text] were set as nearest neighbor, next nearest neighbor and far nearest neighbor relative to Mn site, respectively. The results indicated that V[Formula: see text] is easier to be produced than V[Formula: see text] in the ZnO:Mn system, and both kinds of defects are more likely to be generated in the nearest neighbor of Mn site. Meanwhile, the ZnO:Mn-V[Formula: see text] system is p-type conductive. The farther the distance between V[Formula: see text] and Mn, the better the conductivity of the system. Contrary to V[Formula: see text], the ZnO:Mn-V[Formula: see text] system is n-type conductive. The farther the distance between V[Formula: see text] and Mn, the worse the conductivity of the system. Furthermore, the ZnO:Mn systems containing neutral V[Formula: see text] or V[Formula: see text] are both likely to be in antiferromagnetic phase. However, the presence of V[Formula: see text] will enhance the possibility, while V[Formula: see text] will weaken it.

Download Full-text

Density Functional Theory Study on Electronic and Magnetic Properties of Mn‐Doped (MgO)n (n=2–10) Clusters

Chinese Journal of Chemical Physics ◽

10.1063/1674-0068/26/01/35-42 ◽

2013 ◽

Vol 26 (1) ◽

pp. 35-42 ◽

Cited By ~ 10

Author(s):

Peng Wang ◽

Ming‐xia Yang ◽

Sheng‐li Zhang ◽

Shi‐ping Huang ◽

Hui‐ping Tian

Keyword(s):

Density Functional Theory ◽

Magnetic Properties ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electronic And Magnetic Properties ◽

Mn Doped

Download Full-text

An ab initio investigation of the electronic and magnetic properties of graphite and nickel-doped graphite

The European Physical Journal Applied Physics ◽

10.1051/epjap/2021200217 ◽

2021 ◽

Vol 93 (4) ◽

pp. 40401

Author(s):

Abdellah Sellam ◽

El Kebir Hlil ◽

Rodolphe Heyd ◽

Abdelaziz Koumina

Keyword(s):

Magnetic Properties ◽

Total Energy ◽

Magnetic Moments ◽

Structure Optimization ◽

Crystallographic Structure ◽

Ni Doping ◽

Potential Approximation ◽

Metallic Behavior ◽

Electronic And Magnetic Properties ◽

Forms Of Carbon

In this paper, the KKR (Korringa, Kohn, and Rostoker) is presented with coherent potential approximation methods which is used to investigate the electronic and magnetic properties of allotropic graphite forms of carbon and nickel-doped graphite. The density of states (DOS), band structure, total energy, and the magnetic moments of atoms are computed. The crystallographic structure optimization is carried out by evaluating the total energy as a function of unit lattice parameters. The DOS analysis reveals a partially metallic behavior of the compound. The magnetism vs the Ni-doping content in C1−xNix is also investigated by computing moments induced on atoms; the sensitivity of the magnetism to Ni-doping is also analyzed.

Download Full-text