Magnetic, electronic and mechanical properties of SeXO3 (X = Mn, Ni) with the LSDA + U framework
نویسندگان
چکیده
منابع مشابه
(M=Cr,Mn,Fe,Co) by LSDA and LSDA+U
We have implemented a systematic LSDA and LSDA+U study of the double perovskites A2FeReO6 (A=Ba,Sr,Ca) and Sr2MMoO6 (M=Cr,Mn,Fe,Co) for understanding of their intriguing electronic and magnetic properties. The results suggest a ferrimagnetic (FiM) and half-metallic (HM) state of A2FeReO6 (A=Ba,Sr) due to a pdd-π coupling between the down-spin Re5+/Fe3+ t2g orbitals via the intermediate O 2pπ on...
متن کاملMagnetic Properties of NiO and MnO by LSDA+U
The spin (ms) and orbital (mo) magnetic moment of the antiferromagnetic NiO and MnO have been studied in the local spin density approximation (LSDA+U) within full potential linear muffin-tin orbital (FP-LMTO method with in the coulomb interaction U varying from 0 to 10eV, exchange interaction J, from 0 to 1.0eV, and volume compression VC in range of 0 to 80%. Our calculated results shown that t...
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 اولMAGNETIC AND MAGNETO-MECHANICAL PROPERTIES OF Ni-Mn-Ga MAGNETIC SHAPE MEMORY ALLOYS
OF DOCTORAL DISSERTATION HELSINKI UNIVERSITY OF TECHNOLOGY P. O. BOX 1000, FI-02015 TKK http://www.tkk.fi Author Ladislav Straka Name of the dissertation Manuscript submitted 6.2.2007 Manuscript revised 22.5.2007 Date of the defence 15.6.2007 Article dissertation (summary + original articles) Monograph Department Laboratory Field of research Opponent(s) Supervisor Instructor Abstract
متن کاملMagnetic properties and electronic structure of Mn-Ni-Ga magnetic shape memory alloys.
Influence of disorder, antisite defects, martensite transition and compositional variation on the magnetic properties and electronic structure of Mn(2)NiGa and Mn(1+x)Ni(2-x)Ga magnetic shape memory alloys have been studied by using full potential spin-polarized scalar relativistic Korringa-Kohn-Rostocker (FP-SPRKKR) method. Mn(2)NiGa is ferrimagnetic and its total spin moment increases when di...
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ژورنال
عنوان ژورنال: Journal of Alloys and Compounds
سال: 2021
ISSN: 0925-8388
DOI: 10.1016/j.jallcom.2020.156674