Influence of Crystal Structure and 3d Impurities on the Electronic Structure of the Topological Material Cd3As2

AbstractIn this paper the relationships between the crystal structure, chemical composition and electronic structure of laser materials, and their optical properties are discussed. A brief description is given of the different laser activators and of the influence of the matrix on laser characteristics in terms of crystal field strength, symmetry, covalency and phonon frequencies. The last part of the paper lays emphasis on the means to optimize the matrix-activator properties such as control of the oxidation state and site occupancy of the activator and influence of its concentration.

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Bonding and Oxidation State of a Transition Metal Atom Encapsulated in an Isolated Octahedral Cluster Cation of Main Group Elements: Synthesis, Crystal Structure, and Electronic Structure of Pt2In14Ga3O8F15 Containing Highly Positive 18-Electron Complex [PtIn6]10+ and Low-Valent In+ Ions.

ChemInform ◽

10.1002/chin.200521027 ◽

2005 ◽

Vol 36 (21) ◽

Author(s):

Juergen Koehler ◽

Jen-Hui Chang ◽

Myung-Hwan Whangbo

Keyword(s):

Crystal Structure ◽

Electronic Structure ◽

Transition Metal ◽

Oxidation State ◽

Metal Atom ◽

Main Group ◽

Transition Metal Atom ◽

Octahedral Cluster ◽

Main Group Elements ◽

Cluster Cation

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

CrystEngComm ◽

10.1039/c4ce01056f ◽

2014 ◽

Vol 16 (33) ◽

pp. 7621-7625 ◽

Cited By ~ 10

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.

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Electronic structure analysis of intermetallics for crystal structure changes in Nb3Al

Modelling and Simulation in Materials Science and Engineering ◽

10.1088/0965-0393/2/3/006 ◽

1994 ◽

Vol 2 (3) ◽

pp. 363-370 ◽

Cited By ~ 1

Author(s):

S Ito ◽

T Fujiwara

Keyword(s):

Crystal Structure ◽

Electronic Structure ◽

Structure Analysis ◽

Structure Changes

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Electronic structure and photocatalytic band offset of few-layer GeP2

Journal of Materials Chemistry A ◽

10.1039/c7ta07107h ◽

2017 ◽

Vol 5 (42) ◽

pp. 22146-22155 ◽

Cited By ~ 41

Author(s):

Fazel Shojaei ◽

Jae Ryang Hahn ◽

Hong Seok Kang

Keyword(s):

Crystal Structure ◽

Electronic Structure ◽

Structure Prediction ◽

Prediction Method ◽

Group Iv ◽

Band Offset ◽

Two Dimensional ◽

Crystal Structure Prediction ◽

T Phase ◽

Structure Prediction Method

Based on a sophisticated crystal structure prediction method, we propose two-dimensional (2D) GeP2in the tetragonal (T) phase never observed for other group IV–V compounds.

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Crystal Structure and Electronic Structure of a Novel Hf3AlN Ceramic

Journal of the American Ceramic Society ◽

10.1111/j.1551-2916.2008.02880.x ◽

2009 ◽

Vol 92 (2) ◽

pp. 476-480 ◽

Cited By ~ 9

Author(s):

Fangzhi Li ◽

Chunfeng Hu ◽

Jiemin Wang ◽

Bin Liu ◽

Jingyang Wang ◽

...

Keyword(s):

Crystal Structure ◽

Electronic Structure

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

Acta Crystallographica Section C Structural Chemistry ◽

10.1107/s2053229621005192 ◽

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.

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