نوع مقاله : پژوهشی
نویسنده
گروه فیزیک، واحد نورآباد ممسنی، دانشگاه آزاد اسلامی، نورآباد ممسنی، ایران
چکیده
با استفاده از نظریه تابعی چگالی پیش‌بینی شد که آلیاژ نیم هویسلر NbBiCs می‌تواند کاندیدای بالقوه‌ای برای به کار رفتن وسایل در وسایل اسپینترونیک و اپتوالکترونیک باشد. با استفاده از محاسبات اصول اولیه بر پایه نظریه تابعی چگالی (DFT) با تقریب گرادیان شبه تعمیم یافته (GGA)، خواص الاستیک، مکانیکی، الکترونی، مغناطیسی و اپتیکی ترکیب نیم هویسلر NbBiCs در حالت انبوهه مطالعه شد. قطبش اسپینی در سطح فرمی برای ترکیب نیم هویسلر NbBiCs، اعداد 6/97% و 100% به ترتیب با استفاده تقریب‌های GGA و GGA+mBJ به‌دست آمده است. بخش حقیقی تابع دی الکتریک برای ترکیب NbBiCs در فاز برای انرژی‌های بیشتر از 20 eV به عدد یک همگرا شده‌اند که نشان می‌دهد آن به عنوان یک عایق ایزوتروپیک رفتار می‌کند و همچنین ضریب شکست برای انرژی‌های بیشتر از eV 5/7 کمتر از عدد یک شده است که این معرف پدیده فوق‌العاده درخشان است.
کلیدواژه‌ها
[1] Ameri M, Touia A, Khenata R, Al-Douri Y, Baltache H. Structural and optoelectronic properties of NiTiX and CoVX (X= Sb and Sn) half-Heusler compounds: An ab initio study. Optik. 2013 Apr 1;124(7): 570-4.
[2] Felser C, Fecher GH, editors. Spintronics: from materials to devices. Springer Science & Business Media; 2013 Mar 20.
[3] Abderrahim B, Ameri M, Bensaid D, Azaz Y, Doumi B, Al-Douri Y, Benzoudji F. Half-metallic magnetism of quaternary Heusler compounds Co2Fe x Mn1− x Si (x= 0, 0.5, and 1.0): First-principles calculations. Journal of Superconductivity and Novel Magnetism. 2016 Feb;29(2):277-83.
[4] Yahiaoui IE, Lazreg A, Dridi Z, Al-Douri Y, Bouhafs B. Electronic and Magnetic Properties of Co2CrGa1− x Si x Heusler Alloys. Journal of Superconductivity and Novel Magnetism. 2017 Feb;30(2):421-4.
[5] Mahmood Q, Hassan M, Yaseen M, Laref A. Half-metallic ferromagnetism and optical behavior in alkaline-earth metals based Beryllium perovskites: DFT calculations. Chemical Physics Letters. 2019 Aug 16;729:11-6.
[6] Felser C, Wollmann L, Chadov S, Fecher GH, Parkin SS. Basics and prospectives of magnetic Heusler compounds. InHeusler Alloys 2016 (pp. 37-48). Springer, Cham.
[7] Zadeng L, Chhana L, Zuala L, Rai DP. Surface half metallicity and thermodynamic stability of 001-plane Ti2XSi (X= Mn, Co) Heusler alloys (HAs): A DFT approach. Surfaces and Interfaces. 2022 Feb 1;28:101602.
[8] Hohenberg P, Kohn W. Band structure of new ReFeAsO superconductors. Physical Review B. 1964;136:864-71.
[9] Kohn W, Sham LJ. Softness and the fukui function in the electronic theory of metals and catalysis. Phys. Rev. A. 1965; 140: 1133-8.
[10] Perdew JP, Chevary JA, Vosko SH, Jackson KA, Pederson MR, Singh DJ, Fiolhais C. Erratum: Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation. Physical Review B. 1993 Aug 15;48(7):4978.
[11] Galanakis I, Dederichs PH, Papanikolaou N. Slater-Pauling behavior and origin of the half-metallicity of the full-Heusler alloys. Physical Review B. 2002 Nov 18;66(17):174429.
[12] Amrich O, Amine Monir ME, Baltach H, Omran SB, Sun XW, Wang X, Al-Douri Y, Bouhemadou A, Khenata R. Half-metallic ferrimagnetic characteristics of Co2YZ (Z= P, As, Sb, and Bi) new full-Heusler alloys: a DFT study. Journal of Superconductivity and Novel Magnetism. 2018 Jan;31(1):241-50.
[13] Mentefa A, Boufadi FZ, Ameri M, Gaid F, Bellagoun L, Odeh AA, Al-Douri Y. First-principles calculations to investigate structural, electronic, elastic, magnetic, and thermodynamic properties of full-heusler Rh2MnZ (Z= Zr, Hf). Journal of Superconductivity and Novel Magnetism. 2021 Jan;34(1):269-83.
[14] Zhao JS, Gao Q, Li L, Xie HH, Hu XR, Xu CL, Deng JB. First-principles study of the structure, electronic, magnetic and elastic properties of half-Heusler compounds LiXGe (X= Ca, Sr and Ba). Intermetallics. 2017 Oct 1;89:65-73.
[15] Belbachir S, Abbes C, Belkaid MN, Belbachir AH. First-principle study of structural, elastic, electronic and magnetic properties of the quaternary Heusler CoZrFeP. Journal of Superconductivity and Novel Magnetism. 2020 Oct; 33(10): 2899-905.
[16] Cherid S, Benstaali W, Abbad A, Bentata S, Lantri T, Abbar B. Theoretical prediction of half metallic ferromagnetic full-Heusler alloys Cs2CrGe. Solid State Communications. 2017 Jul 1;260:14-8.
[17] Yao W, Zhou J, Zeng D, Wan H, Ruan W, Liu L, Wen Y. Computational discovery of the novel half-metallic full-Heusler alloys Mn2LiAs and Mn2LiSb. Journal of Magnetism and Magnetic Materials. 2020 Jun 1; 503:166642.
[18] Matar SF, Etourneau J. Local spin density investigations in oxide systems with half metallic ferromagnetic properties. International Journal of Inorganic Materials. 2000 Dec 1;2(6):523-32.
[19] Tomioka Y, Okuda T, Okimoto Y, Kumai R, Kobayashi KI, Tokura Y. Magnetic and electronic properties of a single crystal of ordered double perovskite Sr 2 FeMoO 6. Physical Review B. 2000 Jan 1; 61(1): 422.
[20] Liu Y, Liu BG. First-principles study of half-metallic ferromagnetism and structural stability of CrxZn1− xTe. Journal of Physics D: Applied Physics. 2007 Oct 19; 40(21): 6791.
[21] Pan H, Feng YP, Wu QY, Huang ZG, Lin J. Magnetic properties of carbon doped CdS: a first-principles and Monte Carlo study. Physical Review B. 2008 Mar 13;77(12):125211.
[22] Amudhavalli A, Rajeswarapalanichamy R, Iyakutti K, Kushwaha AK. First principles study of structural and optoelectronic properties of Li based half Heusler alloys. Computational Condensed Matter. 2018 Mar 1;14:55-66.
[23] Kamlesh PK, Kumari S, Verma AS. Effect of hybrid density functionals on half–Heusler LiZnX (X= N, P and As) semiconductors: potential materials for photovoltaic and thermoelectric applications. Physica Scripta. 2020 Aug 10; 95(9): 095806.
[24] Boochani A, Jamal M, Shahrokhi M, Nowrozi B, Gholivand MB, Khodadadi J, Sartipi E, Amiri M, Asshabi M, Yari A. Ti 2 VGe Heuslerene: theoretical prediction of a novel 2D material. Journal of Materials Chemistry C. 2019;7(43):13559-72.
[25] Bahnes A, Boukortt A, Abbassa H, Aimouch DE, Hayn R, Zaoui A. Half-metallic ferromagnets behavior of a new quaternary Heusler alloys CoFeCrZ (Z= P, As and Sb): Ab-initio study. Journal of Alloys and Compounds. 2018 Jan 15; 731: 1208-13.
[26] Behbahani MA, Moradi M, Rostami M, Davatolhagh S. First principle study of structural, electronic and magnetic properties of half-Heusler IrCrZ (Z= Ge, As, sn and sb) compounds. Journal of Physics and Chemistry of Solids. 2016 May 1; 92: 85-93.
[27] Huang W, Wang X, Chen X, Lu W, Damewood L, Fong CY. Structural and electronic properties of half-Heusler alloys PtXBi (with X= Mn, Fe, Co and Ni) calculated from first principles. Journal of Magnetism and Magnetic Materials. 2015 Mar 1; 377:252-8.
[28] Blaha P, Schwarz K, Sorantin P, Trickey SB. Full-potential, linearized augmented plane wave programs for crystalline systems. Computer physics communications. 1990 Jun 1;59(2):399-415.
[29] Schwarz K, Blaha P. Solid state calculations using WIEN2k. Computational Materials Science. 2003 Oct 1; 28(2): 259-73.
[30] Ambrosch-Draxl C, Sofo JO. Linear optical properties of solids within the full-potential linearized augmented planewave method. Computer physics communications. 2006 Jul 1;175(1):1-4.
[31] Merawa M, Noel Y, Civalleri B, Brown R, Dovesi R. Raman and infrared vibrational frequencies and elastic properties of solid BaFCl calculated with various Hamiltonians: an ab initio study. Journal of Physics: Condensed Matter. 2005 Jan 7; 17(3):535.
[32] Born M, Huang K, Lax M. Dynamical theory of crystal lattices. American Journal of Physics. 1955 Oct;23(7):474-
[33] Dhakal R, Nepal S, Galanakis I, Adhikari RP, Kaphle GC. Prediction of half-metallicity and spin-gapless semiconducting behavior in the new series of FeCr-based quaternary Heusler alloys: An Ab initio study. Journal of Alloys and Compounds. 2021 Nov 15; 882: 160500.
[34] Uğur ŞU, Güler M, Uğur GÖ, Güler E. Elastic, mechanical, optical and magnetic properties of Ru2MnX (X= Nb, Ta, V) Heusler alloys. Journal of Magnetism and Magnetic Materials. 2021 Apr 1; 523: 167614.
[35] Ahmad I, Amin B, Maqbool M, Muhammad S, Murtaza G, Ali S, Noor NA. Optoelectronic Response of GeZn2O4 through the Modified Becke—Johnson Potential. Chinese Physics Letters. 2012 Sep 1; 29(9):097102.
|
[36] Boochani A, Nowrozi B, Khodadadi J, Solaymani S, Jalali-Asadabadi S. Novel graphene-like Co2VAl (111): case study on magnetoelectronic and optical properties by first-principles calculations. The Journal of Physical Chemistry C. 2017 Feb 23;121(7):3978-86.
37] Fox M. Optical Properties of Solids: Oxford University Press. New York. 2010.
|
[38] Boochani A, Nowrozi B, Khodadadi J, Solaymani S, Jalali-Asadabadi S. Novel graphene-like Co2VAl (111): case study on magnetoelectronic and optical properties by first-principles calculations. The Journal of Physical Chemistry C. 2017 Feb 23;121(7):3978-86
)