Compelling experimental evidence of a Dirac cone in the electronic structure of a 2D Silicon layer

Using first-principles calculation we investigated the structural, electronic and elastic properties of paramagnetic CaFeAs2. Our results indicated that the density of states (DOS) was dominated predominantly by Fe-3[Formula: see text] states at Fermi levels, and stronger hybridization exists between As1 and As1 atoms. Three hole pockets are formed at [Formula: see text] and Z points, and two electronic pockets are formed at A and E points. The Dirac cone-like bands appear near B and D points. For the first time we calculated the elastic properties and found that CaFeAs2 is a mechanically stable and moderately hard material, it has elastic anisotropy and brittleness, which agrees well with the bonding picture and the calculation of Debye temperature ([Formula: see text]).

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Silicene: Compelling Experimental Evidence for Graphenelike Two-Dimensional Silicon

Physical Review Letters ◽

10.1103/physrevlett.108.155501 ◽

2012 ◽

Vol 108 (15) ◽

Cited By ~ 2453

Author(s):

Patrick Vogt ◽

Paola De Padova ◽

Claudio Quaresima ◽

Jose Avila ◽

Emmanouil Frantzeskakis ◽

...

Keyword(s):

Experimental Evidence ◽

Two Dimensional ◽

Compelling Experimental Evidence

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Experimental evidence from liquid semiconductors

Canadian Journal of Chemistry ◽

10.1139/v77-273 ◽

1977 ◽

Vol 55 (11) ◽

pp. 1961-1967 ◽

Cited By ~ 3

Author(s):

J. E. Enderby

Keyword(s):

Electronic Structure ◽

Alkali Metal ◽

Experimental Evidence ◽

Atomic Structure ◽

Alkali Metals ◽

The Other ◽

Ionic Bonding ◽

Liquid Semiconductors ◽

Close Interaction ◽

Semiconducting Alloys

Two broad types of liquid semiconducting alloys will be discussed, namely those involving alkali metals (e.g., the Li–Pb and the Cs–Au system) and those in which a chalcogen is involved (e.g., Cu–Te or Ni–Te). It will be argued that relatively simple ionic bonding schemes in alkali metal systems must be replaced by more complicated ones in chalcogen based alloys. The close interaction between atomic structure on one hand, and the electronic structure on the other will be emphasized.

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The electronic structure peculiarities of a strained silicon layer in silicon-on-insulator: Experimental and theoretical data

Applied Surface Science ◽

10.1016/j.apsusc.2016.04.033 ◽

2016 ◽

Vol 382 ◽

pp. 331-335

Author(s):

V.A. Terekhov ◽

D.N. Nesterov ◽

E.P. Domashevskaya ◽

E.V. Geraskina ◽

M.D. Manyakin ◽

...

Keyword(s):

Electronic Structure ◽

Silicon Layer ◽

Theoretical Data ◽

Silicon On Insulator ◽

Strained Silicon

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Protonation of 4 H-Pyran-4-one and its Sulfur Analogues. MNDO Study

Zeitschrift für Naturforschung A ◽

10.1515/zna-1984-0307 ◽

1984 ◽

Vol 39 (3) ◽

pp. 267-275 ◽

Cited By ~ 7

Author(s):

Mirjana Eckert-Maksić

Keyword(s):

Electronic Structure ◽

Experimental Evidence ◽

Electron Density ◽

Structural Features ◽

Electron Drift ◽

Strong Polarization ◽

Appreciable Increase ◽

Cyclic Conjugation ◽

Molecular And Electronic Structure ◽

Good Agreement

AbstractThe molecular and electronic structure of 4H-pyran-4-one and its mono- and disubstituted sulfur analogues (1-4) are studied by the MNDO method. The salient structural features are qualitatively reproduced and the trend of changes of geometric parameters is in good agreement with experiment. The charge distributions exhibit strong polarization due to the large π-electron drift toward the exo-heteroatom. The protonated conjugated acids are considered too. It is found that exo-heteroatom protonation is favoured by 60-80 kcal/mol over the attachment of the proton to the intraring heteroatom. This is in accordance with experimental evidence. It is rationalized by the higher electron density centered on the exo-heteroatom and the appreciable increase in aromatic cyclic conjugation taking place upon the exo-protonation.

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Bulk Dirac cone and highly anisotropic electronic structure of NiTe2

Physical Review B ◽

10.1103/physrevb.104.155133 ◽

2021 ◽

Vol 104 (15) ◽

Author(s):

Munisa Nurmamat ◽

Sergey V. Eremeev ◽

Xiaoxiao Wang ◽

Tomoki Yoshikawa ◽

Takashi Kono ◽

...

Keyword(s):

Electronic Structure ◽

Dirac Cone

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Synthesis, Electronic Structure, and Catalytic Activity of Reduced Bis(aldimino)pyridine Iron Compounds: Experimental Evidence for Ligand Participation

Inorganic Chemistry ◽

10.1021/ic102186q ◽

2011 ◽

Vol 50 (7) ◽

pp. 3159-3169 ◽

Cited By ~ 59

Author(s):

Sarah K. Russell ◽

Carsten Milsmann ◽

Emil Lobkovsky ◽

Thomas Weyhermüller ◽

Paul J. Chirik

Keyword(s):

Electronic Structure ◽

Catalytic Activity ◽

Experimental Evidence ◽

Iron Compounds

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Experimental evidence concerning the electronic structure of the Nb6Cl12 2+ and Ta6Cl12 2+ clusters

Journal of the Chemical Society A Inorganic Physical Theoretical ◽

10.1039/j19680000692 ◽

1968 ◽

pp. 692 ◽

Cited By ~ 2

Author(s):

W. van Bronswyk

Keyword(s):

Electronic Structure ◽

Experimental Evidence

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The electronic structure of a β-diketiminate manganese hydride dimer

Dalton Transactions ◽

10.1039/d0dt02842h ◽

2020 ◽

Vol 49 (41) ◽

pp. 14463-14474

Author(s):

Changjin Oh ◽

Joëlle Siewe ◽

Thao T. Nguyen ◽

Airi Kawamura ◽

Marco Flores ◽

...

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Experimental Evidence ◽

Density Functional ◽

Multiple Bond ◽

Functional Theory ◽

Metal Metal

The absence of a metal–metal multiple bond in a dimeric manganese hydride catalyst supported by β-diketiminate ligands, [(2,6-iPr2PhBDI) Mn(μ-H)]2, was investigated with density functional theory in conjunction with experimental evidence.

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