Sains Malaysiana 43(6)(2014): 813–817
A Study of
Cr doping on the Structural and Electronic Properties of ZnO: A First
Principles Study
(Kajian Pengedopan
Cr terhadap Sifat Struktur dan Elektronik ZnO: Kajian Prinsip Pertama)
BAKHTIAR UL
HAQ1, R. AHMED1*, A. SHAARI1, A.
AFAQ2& R. HUSSIN3
1Department of Physics,
Faculty of Science, Universiti Teknologi Malaysia, 81310 Skudai,
Johor Darul Takzim, Malaysia
2Center
of Excellence in Solid State Physics, University of the Punjab,
Quid-e-Azam Campus, Lahore-54590, Pakistan
3Ibnu
Sina Institute for Fundamental Science Studies, Universiti Teknologi
Malaysia, 81310 UTM Skudai, Johor Darul Takzim, Malaysia
Diserahkan: 13 Mac 2013/Diterima:
26 Disember 2013
ABSTRACT
The central theme of nanotechnology
to miniaturize devices has stimulated interest in diluted magnetic
semiconductors (DMS). DMS that
simultaneously exhibit magnetic and semiconducting behavior are capable of
parting properties of two different function devices into one. In this research
we present our first principles investigations related to the structural and
electronic properties of, Cr doped zinc-blende (ZB)
ZnO, DMS. These calculations are carried out using full
potential linearized augmented plane wave plus local orbital (FP-L(APW+lo))
with generalized gradient approximations approach as implemented in WIEN2k
code. In this study, the effect of Cr doping on lattice parameters, spin
polarized electronic band structure, density of states (DOS)
of ZnO is presented and analyzed in detail.
Keywords:
Density functional theory; FP-LAPW; gradient and other
corrections; local density approximation; magnetic semiconductors; transition
metals and alloys; ZnO
ABSTRAK
Tema utama nano teknologi dalam pengecilan
saiz peranti telah merangsang minat dalam semikonduktor magnet cair
(DMS).
DMS
pada masa yang sama mempamerkan sifat magnet dan semikonduktor
berkemampuan untuk menjadikan dua peranti yang mempunyai fungsi
berbeza dalam satu. Dalam penyelidikan ini, kami membentangkan prinsip
pertama penyelidikan yang berkaitan dengan sifat-sifat struktur
dan elektronik, Cr didopkan zink-blend (ZB) ZnO, DMS.
Pengiraan ini dijalankan dengan menggunakan keupayaan penuh linear
gelombang satah terimbuh ditambah orbitan tempatan (FP-L(APW
+ lo)) dengan pendekatan anggaran kecerunan teritlak
seperti yang dilaksanakan dalam kod WIEN2k. Dalam kajian ini, kesan pengedopan Cr pada parameter
kekisi, struktur jalur elektronik spin terkutub dan ketumpatan keadaan
(DOS) daripada ZnO dibentangkan serta dianalisis secara terperinci.
Kata kunci: FP-LAPW; kecerunan
dan pembaikan lain; penganggaran ketumpatan tempatan; semikonduktor magnet;
teori ketumpatan fungsian; transisi logam dan aloi; ZnO
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*Pengarang untuk surat-menyurat;
email: rashidahmed@utm.my
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