Ab Initio Calculations of Defects in CdMnSe Semimagnetic Semiconductors

Abstract

Ab initio calculations for studying electronic band structure of ideal and defective Cd 1 -x Mn x Se (0.01 ≤ х ≤ 0.07) semimagnetic semiconductors have been performed. It has been defined that with an increase in concentration of Mn in Cd 1 -x Mn x Se compound, there is a decrease in the band gap. Based on the results obtained we can conclude that ferromagnetic phase is more stable than antiferromagnetic one. It has been found that defects such as vacancy, interstitial atom, and Frenkel pair lead to an increase in the band gap, change in the total energy, and formation of local levels in the band gap.

Use of Renewable Solar-Wind Hybrid Energy Sources to Meetlocal Electricity Demand: Current Status and Prospects

“…The authors of the present article have so far mostly engaged on the design and synthesis of new materials with superior physical-chemical and mechanical properties for RE systems applications [24][25][26][27]. They are currently working on the project of designing and implementing HWS green energy systems to meet all electrical energy demand at AzTU's main campus and Technopark.…”

Ab initio calculations of electronic band structure of CdMnS semimagnetic semiconductors

“…Ab initio calculations are performed in the Atomistix Toolkit (ATK) program within the DFT and LSDA on the DZDP basis. We have used Hubbard U potential UMn = 3.59 eV for 3d states for Mn atoms [5,6]. An ideal supercells of 8 (Fig.…”