Prediction of structural, electronic and magnetic properties of full Heusler alloys Ir<sub>2</sub>YSi (Y = Sc, Ti, V, Cr, Mn, Fe, Co, and Ni) via first-principles calculation
نویسندگان
چکیده
First principles electronic structural calculation of full Heusler alloys Ir2YSi (Y= Sc to Ni) in the L21 (Cu2MnAl) and Xa (Hg2CuTi) structures have been studied using full-potential linearized augmented plane wave method (FP-LAPW) based on density functional theory (DFT). From total energy calculations, it has observed that all these are stable structure than also is found (Y =V Co) ferromagnetically whereas = Sc, Ti, non-magnetic their structure. Spin polarized band calculations reveal V there spin splitting states around Fermi level (EF) indicating ferromagnetism moreover V, Cr, Mn) majority electrons metallic behavior while minority semiconducting nature exhibiting half ferromagnetic (HMF) nature. HMF property further confirmed from integer magnetic moment value 3.0 µB, 4.0 µB 5.0 per formula unit respectively. polarization mainly arises interaction between 3d V/Cr/Mn atom 5d Ir atom. This strong d-d hybridization transition atoms like composing essential for formation gap at EF valence conduction bands. Our results show will be suitable spintronics applications.
منابع مشابه
Study of the structural properties of Co 2 YGe ( Y = Sc , Ti , V , Cr , Mn , Fe ) by GGA method
The structural properties of Co2YGe, a Heusler alloy have been evaluated by first principles density functional theory through total energy calculations at 0 K by the full potential linearized augmented plane wave (FP-LAPW) method as implemented in WIEN2K code. The calculated results were compared with the previously reported results. Generalized gradient approximation (GGA) was used to study t...
متن کاملFirst principles study of the diatomic charged fluorides MF(+/-), M=Sc, Ti, V, Cr, and Mn.
Employing multireference configuration interaction and coupled-cluster methods in conjunction with quantitative basis sets, we have explored the electronic structure of the charged diatomic fluorides MF(+/-), where M=Sc, Ti, V, Cr, and Mn. In addition, and in order to complete our recently published work on the neutral diatomic fluorides MF, M=Ti-Mn, we have also examined the ground (X (1)Sigma...
متن کاملinvestigation of the electronic properties of carbon and iii-v nanotubes
boron nitride semiconducting zigzag swcnt, $b_{cb}$$n_{cn}$$c_{1-cb-cn}$, as a potential candidate for making nanoelectronic devices was examined. in contrast to the previous dft calculations, wherein just one boron and nitrogen doping configuration have been considered, here for the average over all possible configurations, density of states (dos) was calculated in terms of boron and nitrogen ...
15 صفحه اولFirst - principles study on the magnetic and structural properties of Fe - Co alloys 1
Submitted for the MAR06 Meeting of The American Physical Society First-principles study on the magnetic and structural properties of Fe-Co alloys1 DANGXIN WU, PING LIU, QIMING ZHANG, The University of Texas at Arlington, RUQIAN WU, University of California, Irvine — FexCo1−x alloys with different compositions are investigated using first-principles methods, FLAPW and PAW, based on density funct...
متن کاملMartensitic Transformation in Ni-Mn-Sn-Co Heusler Alloys
Thermal and structural austenite to martensite reversible transition was studied in melt spun ribbons of Ni50Mn40Sn5Co5, Ni50Mn37.5Sn7.5Co5 and Ni50Mn35Sn10Co5 (at. %) alloys. Analysis of X-ray diffraction patterns confirms that all alloys have martensitic structure at room temperature: four layered orthorhombic 4O for Ni50Mn40Sn5Co5, four layered orthorhombic 4O and seven-layered monoclinic 14...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: AIP Advances
سال: 2021
ISSN: ['2158-3226']
DOI: https://doi.org/10.1063/9.0000101