Ab initio calculation of the electronic structure of a solid solution of strontium-bismuth molybdat

Abstract Scheelite-like compounds based on SrMoO4 have been studied. Based on X–ray structural data, models of Sr1-3xBi2xMoO4 structures (x=0.2125) are constructed, at x≧0.175, a superstructural ordering is observed associated with the location of cationic vacancies. From the first principles, calculations of the density of states in the vicinity of the forbidden zone are performed. The calculated values of the band gap width were compared with the values obtained from the reflection spectra.

Download Full-text

Change of Average and Local Crystal Structure and Electronic Structure of Li-Rich Solid Solution Cathode Material 0.4Li2MnO3-0.6LiMn1/3Ni1/3Co1/3O2 during Charge-Discharge Process Using First-Principles Calculations and Neutron Beam and Synchrotron X-Ray Sources

ECS Meeting Abstracts ◽

10.1149/ma2015-02/6/508 ◽

2015 ◽

Keyword(s):

Crystal Structure ◽

Solid Solution ◽

Electronic Structure ◽

Cathode Material ◽

First Principles ◽

Discharge Process ◽

First Principles Calculations ◽

X Ray ◽

Local Crystal Structure ◽

Charge Discharge

Download Full-text

Investigation on Average and Local Crystal Structures and Electronic Structure Change of Li-Rich Solid Solution Cathode Material 0.4Li2MnO3-0.6LiMn1/3Ni1/3Co1/3O2 during Charge-Discharge Process Using Neutron Beam and Synchrotron X-Ray Sources and First-Principles Calculations

ECS Meeting Abstracts ◽

10.1149/ma2016-03/2/1007 ◽

2016 ◽

Keyword(s):

Solid Solution ◽

Electronic Structure ◽

Cathode Material ◽

Crystal Structures ◽

First Principles ◽

Structure Change ◽

Discharge Process ◽

First Principles Calculations ◽

X Ray ◽

Charge Discharge

Download Full-text

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

Korean Journal of Metals and Materials ◽

10.3365/kjmm.2014.52.12.1025 ◽

2014 ◽

Vol 52 (12) ◽

pp. 1025-1029

Author(s):

Min-Wook Oh ◽

Tae-Gu Kang ◽

Byungki Ryu ◽

Ji Eun Lee ◽

Sung-Jae Joo ◽

...

Keyword(s):

Electronic Structure ◽

Absorption Spectra ◽

First Principles ◽

First Principles Calculations ◽

Rutile Tio2 ◽

X Ray ◽

X Ray Absorption

Download Full-text

The electronic structure of defect chalcopyrite CdGa2Se4 as determined from first principles calculations and X-ray spectroscopy studies

Journal of Structural Chemistry ◽

10.1134/s0022476615030154 ◽

2015 ◽

Vol 56 (3) ◽

pp. 492-496 ◽

Cited By ~ 3

Author(s):

A. A. Lavrentyev ◽

B. V. Gabrelian ◽

P. N. Shkumat ◽

I. Ya. Nikiforov ◽

O. V. Parasyuk ◽

...

Keyword(s):

Electronic Structure ◽

First Principles ◽

First Principles Calculations ◽

X Ray ◽

Spectroscopy Studies

Download Full-text

Electronic structure of β-Ta films from X-ray photoelectron spectroscopy and first-principles calculations

Applied Surface Science ◽

10.1016/j.apsusc.2018.11.096 ◽

2019 ◽

Vol 470 ◽

pp. 607-612 ◽

Cited By ~ 4

Author(s):

Martin Magnuson ◽

Grzegorz Greczynski ◽

Fredrik Eriksson ◽

Lars Hultman ◽

Hans Högberg

Keyword(s):

Electronic Structure ◽

First Principles ◽

Photoelectron Spectroscopy ◽

First Principles Calculations ◽

X Ray

Download Full-text

Structural analysis of Gd6FeBi2 from single-crystal X-ray diffraction methods and electronic structure calculations

Acta Crystallographica Section C Structural Chemistry ◽

10.1107/s2053229619004868 ◽

2019 ◽

Vol 75 (5) ◽

pp. 562-567 ◽

Cited By ~ 4

Author(s):

Jiliang Zhang ◽

Yong-Mook Kang ◽

Guangcun Shan ◽

Svilen Bobev

Keyword(s):

Electronic Structure ◽

Single Crystal ◽

First Principles ◽

Earth Metal ◽

Magnetic Ordering ◽

Additional Contribution ◽

First Principles Calculations ◽

X Ray Diffraction ◽

Magnetic Exchange ◽

X Ray

The crystal structure of the gadolinium iron bismuthide Gd6FeBi2 has been characterized by single-crystal X-ray diffraction data and analyzed in detail using first-principles calculations. The structure is isotypic with the Zr6CoAl2 structure, which is a variant of the ZrNiAl structure and its binary prototype Fe2P (Pearson code hP9, Wyckoff sequence g f d a). As such, the structure is best viewed as an array of tricapped trigonal prisms of Gd atoms centered alternately by Fe and Bi. The magnetic-ordering temperature of this compound (ca 350 K) is much higher than that of other rare-earth metal-rich phases with the same or related structures. It is also higher than the ordering temperature of many other Gd-rich ternary phases, where the magnetic exchange is typically governed by Ruderman–Kittel–Kasuya–Yosida (RKKY) interactions. First-principles calculations reveal a larger than expected Gd magnetic moment, with the additional contribution arising from the Gd 5d electrons. The electronic structure analysis suggests strong Gd 5d–Fe 3d hybridization to be the cause of this effect, rather than weak interactions between Gd and Bi. These details are of importance for understanding the magnetic response and explaining the high ordering temperature in this material.

Download Full-text