Electronic Structure and Elastic Properties of Strongly Correlated Metal Oxides from First Principles: LSDA + U, SIC-LSDA and EELS Study of UO2 and NiO
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چکیده
منابع مشابه
Magnetic 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...
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آنزیم تریپسین در شرایط قلیایی ناپایدار می باشد .و فعالیت پروتئولیتیکی تریپسین منجربه خود هضمی آن در جایگاههای خاصی می گردد. بنابر این آنزیمی با ناپایداری بالا محسوب میگردد. در سالهای اخیر موفق شدند که با ایجاد تغیرات شیمیایی با اضافه کردن فلزات خاص ، کلسیم و یا عمل استیلاسیون منجر به افزایش پایداری آنزیم تریپسین گردند. مطالعات در حال حاضر نشان می دهد که تریپسین استیله شده فعالیت آنزیمی خود را ...
15 صفحه اول(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...
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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 of Structure, Electronic and Optical Properties of HgSe in Zinc Blende (B3) Phase
In this paper, the structural parameters, energy bands structure, density ofstates and charge density of HgSe in the Zincblende(B3) phase have been investigated.The calculations have been performed using the Pseudopotential method in theframework of density functional theory (DFT) by Quantum Espresso package. Theresults for the electronic density of states (DOS) show tha...
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ژورنال
عنوان ژورنال: physica status solidi (a)
سال: 1998
ISSN: 0031-8965,1521-396X
DOI: 10.1002/(sici)1521-396x(199803)166:1<429::aid-pssa429>3.3.co;2-6