Phase evolution of electrochemically potassium intercalated graphite

The phase evolution behavior of electrochemically K-intercalated graphite is examined by operando X-ray diffraction and first-principles calculations in comparison to that of a Li system based upon optimizing the graphite electrode and electrolyte conditions for analysis.

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First principles calculations, neutron, and x-ray diffraction investigation of Y3Ni13B2, Y3Co13B2, and Y3Ni10Co3B2

Journal of Applied Physics ◽

10.1063/1.4862163 ◽

2014 ◽

Vol 115 (2) ◽

pp. 023907

Author(s):

N. Plugaru ◽

M. Valeanu ◽

R. Plugaru ◽

J. Campo

Keyword(s):

First Principles ◽

First Principles Calculations ◽

X Ray Diffraction ◽

X Ray

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Crystal Structures of Al2Cu Revisited: Understanding Existing Phases and Exploring Other Potential Phases

Metals ◽

10.3390/met9101037 ◽

2019 ◽

Vol 9 (10) ◽

pp. 1037 ◽

Cited By ~ 4

Author(s):

Sai Wang ◽

Changzeng Fan

Keyword(s):

Crystal Structure ◽

High Pressure ◽

Single Crystal ◽

First Principles ◽

First Principles Calculations ◽

X Ray Diffraction ◽

X Ray ◽

Structural Relationships ◽

Al2cu Phase ◽

High Pressure Sintering

When processing single crystal X-ray diffraction datasets for twins of Al2Cu sample synthesized by the high-pressure sintering (HPS) method, we have clarified why the crystal structure of Al2Cu was incorrectly solved about a century ago. The structural relationships between all existing Al2Cu phases, including the Owen-, θ-, θ’-, and Ω-Al2Cu phases, were investigated and established based on a proposed pseudo Al2Cu phase. Two potential phases have been built up by adjusting the packing sequences of A/B layers of Al atoms that were inherent in all existing Al2Cu phases. The mechanical, thermal, and dynamical stability of two such novel phases and their electronic properties were investigated by first-principles calculations.

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New Insights on the Reversible Lithiation Mechanism of TiO2(B) by Operando X-ray Absorption Spectroscopy and X-ray Diffraction Assisted by First-Principles Calculations

The Journal of Physical Chemistry C ◽

10.1021/jp507574e ◽

2014 ◽

Vol 118 (47) ◽

pp. 27210-27218 ◽

Cited By ~ 17

Author(s):

Marcus Fehse ◽

Mouna Ben Yahia ◽

Laure Monconduit ◽

Frédéric Lemoigno ◽

Marie-Liesse Doublet ◽

...

Keyword(s):

Absorption Spectroscopy ◽

First Principles ◽

First Principles Calculations ◽

X Ray Diffraction ◽

X Ray ◽

X Ray Absorption

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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.

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Crystal and Electronic Structure Analyses of Inorganic Materials by Single-crystal X-ray Diffraction and First Principles Calculations.

Nihon Kessho Gakkaishi ◽

10.5940/jcrsj.45.110 ◽

2003 ◽

Vol 45 (2) ◽

pp. 110-118 ◽

Cited By ~ 1

Author(s):

Yasuhiko TAKAHASHI

Keyword(s):

Electronic Structure ◽

Single Crystal ◽

First Principles ◽

Inorganic Materials ◽

First Principles Calculations ◽

X Ray Diffraction ◽

X Ray ◽

Crystal And Electronic Structure

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Structural and electronic properties of the spinel Li4Ti5O12

Mongolian Journal of Chemistry ◽

10.5564/mjc.v20i46.1236 ◽

2019 ◽

Vol 20 (46) ◽

pp. 7-12 ◽

Cited By ~ 1

Author(s):

Sarantuya Lkhagvajav ◽

Namsrai Tsogbadrakh ◽

Enkhjargal Enkhbayar ◽

Sevjidsuren Galsan ◽

Pagvajav Altantsog

Keyword(s):

Electronic Properties ◽

First Principles ◽

Density Functional ◽

Experimental Studies ◽

First Principles Calculations ◽

X Ray Diffraction ◽

X Ray ◽

Structural And Electronic Properties ◽

Hubbard U ◽

Uv Visible

In this study, the structure and electronic properties of the spinel compound Li4Ti5O12 (LTO) are investigated both theoretical and experimental methods. The experimental studies of structural and electronic properties were performed by X-ray diffraction and UV-visible spectroscopy. The first principles calculations allowed to establish the relationship between the structure and electronic properties. The spinel type structure of LTO is refined by the Rietveld analysis using the X-ray diffraction (XRD). The band gap of LTO was determined to be 3.55 eV using the UV-visible absorption spectra. The Density functional theory (DFT) augmented without and with the Hubbard U correction (GGA and GGA +U+J0) is used to elucidate the electronic structure of LTO. We have performed systematic studies of the first principles calculations based on the GGA and GGA+U for the crystal structure and electronic properties of spinel LTO. We propose that a Hubbard U correction improves the DFT results.

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