Investigation of the relative stabilities of various allotropic phases of elemental tellurium under pressure and their interconversion paths by electronic structure calculations and crystal structure analyses

2004 ◽  
Vol 177 (12) ◽  
pp. 4724-4731 ◽  
Author(s):  
C. Soulard ◽  
X. Rocquefelte ◽  
M. Evain ◽  
S. Jobic ◽  
H.-J. Koo ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
Relative Stabilities ◽  
Elemental Tellurium ◽  
Structure Calculations

Polymorphism and the influence of crystal structure on the luminescence of the opto-electronic material 4,4′-bis(9-carbazolyl)biphenyl

CrystEngComm ◽  
2014 ◽  
Vol 16 (33) ◽  
pp. 7621-7625 ◽  
Author(s):  
Cody J. Gleason ◽  
Jordan M. Cox ◽  
Ian M. Walton ◽  
Jason B. Benedict
Keyword(s):  
Crystal Structure ◽  
Electronic Structure ◽  
Electronic Material ◽  
Single Crystal ◽  
Charge Transport ◽  
Luminescent Properties ◽  
Electronic Structure Calculations ◽  
Electronic Charge ◽  
Single Crystal Structures ◽  
Structure Calculations

Single crystal structures, luminescent properties and electronic structure calculations of three polymorphs of the opto-electronic charge transport material 4,4′-bis(9-carbazolyl)biphenyl.

Crystal structure characterization and electronic structure of a rare-earth-containing Zintl phase in the Yb–Al–Sb family: Yb3AlSb3

2021 ◽  
Vol 77 (6) ◽  
Author(s):  
Rongqing Shang ◽  
An T. Nguyen ◽  
Allan He ◽  
Susan M. Kauzlarich
Keyword(s):  
Crystal Structure ◽  
Electronic Structure ◽  
Rare Earth ◽  
Electronic Structure Calculations ◽  
Structure Characterization ◽  
Charge Balance ◽  
X Ray Diffraction ◽  
Zintl Phase ◽  
X Ray ◽  
Structure Calculations

A rare-earth-containing compound, ytterbium aluminium antimonide, Yb3AlSb3 (Ca3AlAs3-type structure), has been successfully synthesized within the Yb–Al–Sb system through flux methods. According to the Zintl formalism, this structure is nominally made up of (Yb2+)3[(Al1−)(1b – Sb2−)2(2b – Sb1−)], where 1b and 2b indicate 1-bonded and 2-bonded, respectively, and Al is treated as part of the covalent anionic network. The crystal structure features infinite corner-sharing AlSb4 tetrahedra, [AlSb2Sb2/2]6−, with Yb2+ cations residing between the tetrahedra to provide charge balance. Herein, the synthetic conditions, the crystal structure determined from single-crystal X-ray diffraction data, and electronic structure calculations are reported.

Phase Stability at Martensitic Transformation in Zr-Based Shape Memory Intermetallics

2013 ◽  
Vol 738-739 ◽  
pp. 15-19 ◽  
Author(s):  
Georgiy Firstov ◽  
Andrei Timoshevski ◽  
Yuri Koval ◽  
Sergey Yablonovski ◽  
Jan Van Humbeeck
Keyword(s):  
Crystal Structure ◽  
Electronic Structure ◽  
High Temperature ◽  
Martensitic Transformation ◽  
Intermetallic Compound ◽  
Shape Memory ◽  
Structural Changes ◽  
Electronic Structure Calculations ◽  
Structure Calculations ◽  
Ab Initio Electronic Structure

This article is dedicated to the estimation of the relative stability for B2, B19`, B33 and Cm phase in ZrCu-ZrNi-ZrCo intermetallic compound row through the ab-initio electronic structure calculations and subsequent crystal structure Rietveld refinement. The information about electronic and crystal structure of phases in Zr-based intermetallics will allow selecting for this high temperature shape memory alloy such alloying elements that will significantly improve shape memory behavior through definite structural changes.

Li20Mg6Cu13Al42: a new ordered quaternary superstructure to the icosahedral T-Mg32(Zn,Al)49 phase with fullerene-like Al60 cluster

2019 ◽  
Vol 75 (2) ◽  
pp. 168-174 ◽  
Author(s):  
Nazar Pavlyuk ◽  
Grygoriy Dmytriv ◽  
Volodymyr Pavlyuk ◽  
Helmut Ehrenberg
Keyword(s):  
Crystal Structure ◽  
Electronic Structure ◽  
Powder Diffraction ◽  
Quaternary System ◽  
Electronic Structure Calculations ◽  
Core Shell ◽  
X Ray ◽  
The Core ◽  
Icosahedral Clusters ◽  
Structure Calculations

The new quaternary aluminide Li20Mg6Cu13Al42 was synthesized from the elements in a sealed tantalum crucible. The crystal structure was studied by single crystal and confirmed by X-ray powder diffraction. Li20Mg6Cu13Al42 {cI162, Im{\overline 3}, a = 13.8451 (2), R[F 2 > 2σ(F 2)] = 0.023} crystallizes as an ordered version of Mg32(Al,Zn)49 and Li—Cu—X (X = Al, Ga, Si) periodic crystals containing icosahedral clusters. The Li20Mg6Cu13Al42 structure can also be described as three-shell icosahedral clusters of [CuAl12@Li20Cu12@Al60], enclosed inside a distorted triacontahedron. The electronic structure calculations were performed by means of the TB-LMTO-ASA program and confirm the core–shell packing of these clusters. The isostructural compound of Li20Mg6Cu13Ga42 was found in a Li–Mg–Cu–Ga quaternary system.

LiBC3: a new borocarbide based on graphene and heterographene networks

2017 ◽  
Vol 73 (11) ◽  
pp. 984-989 ◽  
Author(s):  
Viktoria Milashius ◽  
Volodymyr Pavlyuk ◽  
Karolina Kluziak ◽  
Grygoriy Dmytriv ◽  
Helmut Ehrenberg
Keyword(s):  
Crystal Structure ◽  
Electronic Structure ◽  
Tight Binding ◽  
Lithium Ion ◽  
Electronic Structure Calculations ◽  
Structure Type ◽  
Coordination Polyhedra ◽  
Carbon Networks ◽  
Structure Calculations ◽  
Potential Use

Li–B–C alloys have attracted much interest because of their potential use in lithium-ion batteries and superconducting materials. The formation of the new compound LiBC3 [lithium boron tricarbide; own structure type, space group P\overline{6}m2, a = 2.5408 (3) Å and c = 7.5989 (9) Å] has been revealed and belongs to the graphite-like structure family. The crystal structure of LiBC3 presents hexagonal graphene carbon networks, lithium layers and heterographene B/C networks, alternating sequentially along the c axis. According to electronic structure calculations using the tight-binding linear muffin-tin orbital-atomic spheres approximations (TB–LMTO–ASA) method, strong covalent B—C and C—C interactions are established. The coordination polyhedra for the B and C atoms are trigonal prisms and for the Li atoms are hexagonal prisms.

A new semiconducting quaternary mixed halogenide: pentathallium dimercury pentabromide tetraiodide, Tl5Hg2Br5I4

2014 ◽  
Vol 70 (6) ◽  
pp. 550-554 ◽  
Author(s):  
Volodymyr Pavlyuk ◽  
Grygoriy Dmytriv ◽  
Malgorzata Szyrej ◽  
Sergii Levkovets ◽  
Oleh Parasyuk
Keyword(s):  
Crystal Structure ◽  
Electronic Structure ◽  
General Formula ◽  
Title Compound ◽  
Composite Structures ◽  
Electronic Structure Calculations ◽  
Molar Ratio ◽  
Mercury Iodide ◽  
Thallium Bromide ◽  
Structure Calculations

A novel quaternary mixed halogenide, Tl5Hg2Br5I4, was synthesized by fusion of thallium bromide and mercury iodide in a 5:2 molar ratio. The crystal structure of Tl5Hg2Br5I4represents a new series of composite structures described by the general formulanTlBr*mTl2[HgBr2I2]; in this case,n= 4 andm= 8. Electronic structure calculations indicate that the title compound is a semiconductor.

Sign in / Sign up

Export Citation Format

Share Document