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

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

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

Metals ◽  
2019 ◽  
Vol 9 (10) ◽  
pp. 1037 ◽  
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.

scholarly journals 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

2014 ◽  
Vol 118 (47) ◽  
pp. 27210-27218 ◽  
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

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

2019 ◽  
Vol 75 (5) ◽  
pp. 562-567 ◽  
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.

scholarly journals Structural and electronic properties of the spinel Li4Ti5O12

2019 ◽  
Vol 20 (46) ◽  
pp. 7-12 ◽  
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.

Phase diagram ofBiFeO3/LaFeO3superlattices studied by x-ray diffraction experiments and first-principles calculations

2014 ◽  
Vol 90 (10) ◽  
Author(s):  
Gijsbert Rispens ◽  
Benedikt Ziegler ◽  
Zeila Zanolli ◽  
Jorge Íñiguez ◽  
Philippe Ghosez ◽  
...  
Keyword(s):  
Phase Diagram ◽  
First Principles ◽  
First Principles Calculations ◽  
X Ray Diffraction ◽  
X Ray

Study of Phase Transformation in BaTe2O6 by in Situ High-Pressure X-ray Diffraction, Raman Spectroscopy, and First-Principles Calculations

2015 ◽  
Vol 55 (1) ◽  
pp. 227-238 ◽  
Author(s):  
K. K. Mishra ◽  
S. Nagabhusan Achary ◽  
Sharat Chandra ◽  
T. R. Ravindran ◽  
K. K. Pandey ◽  
...  
Keyword(s):  
Raman Spectroscopy ◽  
High Pressure ◽  
Phase Transformation ◽  
First Principles ◽  
First Principles Calculations ◽  
X Ray Diffraction ◽  
X Ray

scholarly journals Structural transitions in Pb(In1∕2Nb1∕2)O3 under pressure

2015 ◽  
Vol 05 (04) ◽  
pp. 1550033 ◽  
Author(s):  
Muhtar Ahart ◽  
Maddury Somayazulu ◽  
Seiji Kojima ◽  
Naohiko Yasuda ◽  
Sergey Prosandeev ◽  
...  
Keyword(s):  
Structural Change ◽  
Ground State ◽  
First Principles ◽  
Room Temperature ◽  
First Principles Calculations ◽  
X Ray Diffraction ◽  
X Ray ◽  
Diffraction Patterns ◽  
Pressure Evolution ◽  
Linear Compressibility

Room-temperature Raman scattering and x-ray diffraction measurements together with first-principles calculations were employed to investigate the behavior of disordered Pb(In[Formula: see text]Nb[Formula: see text]O3 (PIN) under pressure up to 50[Formula: see text]GPa. Raman spectra show broad bands but a peak near the 380[Formula: see text]cm[Formula: see text] increases its intensity with pressure. The linewidth of the band at 550[Formula: see text]cm[Formula: see text] also increases with pressure, while two of the Raman peaks merge above 6[Formula: see text]GPa. Above 16[Formula: see text]GPa, we observe additional splitting of the band at 50[Formula: see text]cm[Formula: see text]. The pressure evolution of the diffraction patterns for PIN shows obvious Bragg peaks splitting above 16[Formula: see text]GPa; consistent with a symmetry lowering transition. The transition at 0.5[Formula: see text]GPa is identified as a pseudo-cubic to orthorhombic (Pbam) structural change whereas the transition at 16[Formula: see text]GPa is isostructure and associated with changes in linear compressibility and octahedral titling, and the transition at 30[Formula: see text]GPa is associated to an orthorhombic to monoclinic change. First-principles calculations indicate that the Pbam structure is ground state with antiferrodisdortion consistent with experiment.

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