Magnetic phase stability of transition metals doped (4,4) AlN nanosheet

被引：20

作者：

Beyranvand, Mehrzad ^{[1
]}

Movlarooy, Tayebeh ^{[1
]}

Baghsiyahi, Fatemeh Badieian ^{[2
]}

机构：

[1] Shahrood Univ Technol, Fac Phys & Nucl Engn, Shahrood, Iran

[2] Kosar Univ Bojnord, Dept Phys, POB 94104455, Bojnourd, Iran

来源：

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS | 2020年 / 497卷

关键词：

Magnetic phase stability; Transition metal doped; AlN nanosheet; DFT; AB-INITIO CALCULATIONS; OPTICAL-SPECTRA; BORON-NITRIDE; CR; GRAPHENE; ADSORPTION; NANOTUBES; CHLORIDE; SURFACE; AIN;

D O I：

10.1016/j.jmmm.2019.166028

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Magnetic phase stability in transition metals doped (4,4) armchair AlN nanosheet were studied using first principle calculations for three different configurations and two magnetic states. Energy differences between ferromagnetic (FM) and antiferromagnetic (AFM) state suggest that the preferable magnetic state for the AlN nanosheet doped with a pair of Fe and Co atoms independent from doping site is AFM, while it is FM for Ni and Mn impurities. For the rest transition metals (Ti, V, Cr, and Cu) doped AlN nanosheet, magnetic state alters as the transition metals configuration varies. In order to identify the most stable configuration, the formation energy is calculated for all compounds. The results obtained from formation energy calculations revealed that the most stable configuration for a pair of (V, Mn, Fe, Co, and Cu) atoms doped AlN nanosheet is the configuration of I, while for Cr and Ni is the configuration of III. AlN nanosheets doped with (Ti, V, Fe, and Ni) atoms are more stable than nanosheets doped with Cr, Mn and Cu.

引用

页数：5

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