scholarly journals Sixfold fermion near the Fermi level in cubic PtBi2

2021 ◽  
Vol 10 (1) ◽  
Author(s):  
Setti Thirupathaiah ◽  
Y. S. Kushnirenk ◽  
Klaus Koepernik ◽  
B. R. Piening ◽  
Bernd Buechner ◽  
...  
Keyword(s):  
Fermi Level ◽  
Density Functional ◽  
Photoemission Spectroscopy ◽  
Functional Theory ◽  
Angle Resolved Photoemission Spectroscopy ◽  
Ideal Candidate ◽  
Close Proximity ◽  
Weyl Semimetals ◽  
Crossing Point ◽  
Good Agreement

We show that the cubic compound PbBi2 is a topological semimetal hosting a sixfold band touching point in close proximity to the Fermi level. Using angle-resolved photoemission spectroscopy, we map the band structure of the system, which is in good agreement with results from density functional theory. Further, by employing a low energy effective Hamiltonian valid close to the crossing point, we study the effect of a magnetic field on the sixfold fermion. The latter splits into a total of twenty Weyl cones for a Zeeman field oriented in the diagonal, (111) direction. Our results mark cubic PbBi2 as an ideal candidate to study the transport properties of gapless topological systems beyond Dirac and Weyl semimetals.

scholarly journals Observation of a singular Weyl point surrounded by charged nodal walls in PtGa

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
J.-Z. Ma ◽  
Q.-S. Wu ◽  
M. Song ◽  
S.-N. Zhang ◽  
E. B. Guedes ◽  
...  
Keyword(s):  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Photoemission Spectroscopy ◽  
Functional Theory ◽  
Fermi Arc ◽  
Angle Resolved Photoemission Spectroscopy ◽  
Fermi Arcs ◽  
Surface Projection ◽  
Applicable Range ◽  
Opposite Chirality

AbstractConstrained by the Nielsen-Ninomiya no-go theorem, in all so-far experimentally determined Weyl semimetals (WSMs) the Weyl points (WPs) always appear in pairs in the momentum space with no exception. As a consequence, Fermi arcs occur on surfaces which connect the projections of the WPs with opposite chiral charges. However, this situation can be circumvented in the case of unpaired WP, without relevant surface Fermi arc connecting its surface projection, appearing singularly, while its Berry curvature field is absorbed by nontrivial charged nodal walls. Here, combining angle-resolved photoemission spectroscopy with density functional theory calculations, we show experimentally that a singular Weyl point emerges in PtGa at the center of the Brillouin zone (BZ), which is surrounded by closed Weyl nodal walls located at the BZ boundaries and there is no Fermi arc connecting its surface projection. Our results reveal that nontrivial band crossings of different dimensionalities can emerge concomitantly in condensed matter, while their coexistence ensures the net topological charge of different dimensional topological objects to be zero. Our observation extends the applicable range of the original Nielsen-Ninomiya no-go theorem which was derived from zero dimensional paired WPs with opposite chirality.

scholarly journals Systemic consequences of disorder in magnetically self-organized topological MnBi2Te4/(Bi2Te3)n superlattices

2D Materials ◽  
2021 ◽  
Author(s):  
Joanna Sitnicka ◽  
Kyungwha Park ◽  
Paweł Skupiński ◽  
Krzysztof Grasza ◽  
Anna Reszka ◽  
...  
Keyword(s):  
Density Functional ◽  
Photoemission Spectroscopy ◽  
Electron Wave ◽  
Optical Resonance ◽  
Surface Band ◽  
Functional Theory ◽  
Angle Resolved Photoemission Spectroscopy ◽  
Self Organized ◽  
Mn Doped ◽  
The Ideal

Abstract MnBi2Te4/(Bi2Te3)n materials system has recently generated strong interest as a natural platform for realization of the quantum anomalous Hall (QAH) state. The system is magnetically much better ordered than substitutionally doped materials, however, the detrimental effects of certain disorders are becoming increasingly acknowledged. Here, from compiling structural, compositional, and magnetic metrics of disorder in ferromagnetic MnBi2Te4/(Bi2Te3)n it is found that migration of Mn between MnBi2Te4 septuple layers (SLs) and otherwise non-magnetic Bi2Te3 quintuple layers (QLs) has systemic consequences - it induces ferromagnetic coupling of Mn-depleted SLs with Mn-doped QLs, seen in ferromagnetic resonance as an acoustic and optical resonance mode of the two coupled spin subsystems. Even for a large SL separation (n ≳ 4 QLs) the structure cannot be considered as a stack of uncoupled two-dimensional layers. Angle-resolved photoemission spectroscopy and density functional theory studies show that Mn disorder within an SL causes delocalization of electron wave functions and a change of the surface band structure as compared to the ideal MnBi2Te4/(Bi2Te3)n. These findings highlight the critical importance of inter- and intra-SL disorder towards achieving new QAH platforms as well as exploring novel axion physics in intrinsic topological magnets.

scholarly journals Acceleration of hydrogen absorption by palladium through surface alloying with gold

2018 ◽  
Vol 115 (31) ◽  
pp. 7896-7900 ◽  
Author(s):  
Kazuhiro Namba ◽  
Shohei Ogura ◽  
Satoshi Ohno ◽  
Wen Di ◽  
Koichi Kato ◽  
...  
Keyword(s):  
Hydrogen Absorption ◽  
Density Functional ◽  
Depth Profiling ◽  
Thermal Desorption Spectroscopy ◽  
Photoemission Spectroscopy ◽  
Nuclear Reaction Analysis ◽  
Functional Theory ◽  
Angle Resolved Photoemission Spectroscopy ◽  
Surface Hydrogen ◽  
Hydrogen Penetration

Enhancement of hydrogen (H) absorption kinetics improves the performance of hydrogen-purifying membranes and hydrogen-storage materials, which is necessary for utilizing hydrogen as a carbon-free energy carrier. Pd–Au alloys are known to show higher hydrogen solubility than pure Pd. However, the effect of Au on the hydrogen penetration from the surface into the subsurface region has not been clarified so far. Here, we investigate the hydrogen absorption at Pd–Au surface alloys on Pd(110) by means of thermal desorption spectroscopy (TDS) and hydrogen depth profiling with nuclear reaction analysis (NRA). We demonstrate that alloying the Pd(110) surface with submonolayer amounts of Au dramatically accelerates the hydrogen absorption. The degree of acceleration shows a volcano-shaped form against Au coverage. This kinetic enhancement is explained by a reduced penetration barrier mainly caused by a destabilization of chemisorbed surface hydrogen, which is supported by density-functional-theory (DFT) calculations. The destabilization of chemisorbed surface hydrogen is attributed to the change of the surface electronic states as observed by angle-resolved photoemission spectroscopy (ARPES). If generalized, these discoveries may lead to improving and controlling the hydrogen transport across the surfaces of hydrogen-absorbing materials.

scholarly journals Helicity-dependent photocurrents in the chiral Weyl semimetal RhSi

2020 ◽  
Vol 6 (29) ◽  
pp. eaba0509 ◽  
Author(s):  
Dylan Rees ◽  
Kaustuv Manna ◽  
Baozhu Lu ◽  
Takahiro Morimoto ◽  
Horst Borrmann ◽  
...  
Keyword(s):  
Density Functional ◽  
Polarized Light ◽  
Topological Invariant ◽  
Energy Window ◽  
Functional Theory ◽  
Opposite Charge ◽  
Weyl Semimetal ◽  
Weyl Semimetals ◽  
Isolated Points ◽  
Crossing Point

Weyl semimetals are crystals in which electron bands cross at isolated points in momentum space. Associated with each crossing point (or Weyl node) is a topological invariant known as the Berry monopole charge. The circular photogalvanic effect (CPGE), whereby circular polarized light generates a helicity-dependent photocurrent, is a notable example of a macroscopic property that emerges directly from the topology of the Weyl semimetal band structure. Recently, it was predicted that the amplitude of the CPGE associated with optical transitions near a Weyl node is proportional to its monopole charge. In chiral Weyl systems, nodes of opposite charge are nondegenerate, opening a window of wavelengths where the CPGE resulting from uncompensated Berry charge can emerge. Here, we report measurements of CPGE in the chiral Weyl semimetal RhSi, revealing a CPGE response in an energy window that closes at 0.65 eV, in agreement with the predictions of density functional theory.

scholarly journals Flat epitaxial quasi-1D phosphorene chains

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Wei Zhang ◽  
Hanna Enriquez ◽  
Yongfeng Tong ◽  
Andrew J. Mayne ◽  
Azzedine Bendounan ◽  
...  
Keyword(s):  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Photoemission Spectroscopy ◽  
Scanning Tunneling ◽  
Tunneling Microscopy ◽  
Functional Theory ◽  
Precise Control ◽  
Angle Resolved Photoemission Spectroscopy ◽  
Room Temperature Magnetism ◽  
Topological Phase Transitions

AbstractThe emergence of peculiar phenomena in 1D phosphorene chains (P chains) has been proposed in theoretical studies, notably the Stark and Seebeck effects, room temperature magnetism, and topological phase transitions. Attempts so far to fabricate P chains, using the top-down approach starting from a few layers of bulk black phosphorus, have failed to produce reliably precise control of P chains. We show that molecular beam epitaxy gives a controllable bottom-up approach to grow atomically thin, crystalline 1D flat P chains on a Ag(111) substrate. Scanning tunneling microscopy, angle-resolved photoemission spectroscopy, and density functional theory calculations reveal that the armchair-shaped chains are semiconducting with an intrinsic 1.80 ± 0.20 eV band gap. This could make these P chains an ideal material for opto-electronic devices.

Synthesis of New α-Amino Phosphonates Containing 3-Amino-4(3H) Quinazolinone Moiety as Anticancer and Antimicrobial Agents: DFT, NBO, and Vibrational Studies

2018 ◽  
Vol 15 (2) ◽  
pp. 286-296 ◽  
Author(s):  
Mohamed K. Awad ◽  
Mahmoud F. Abdel-Aal ◽  
Faten M. Atlam ◽  
Hend A. Hekal
Keyword(s):  
Biological Activity ◽  
Cell Line ◽  
Quantum Chemical ◽  
Density Functional ◽  
Carcinoma Cell ◽  
Liver Carcinoma ◽  
Anticancer Activities ◽  
Functional Theory ◽  
Ft Ir ◽  
Good Agreement

Aim and Objective: Synthesis of new .-aminophosphonates containing quinazoline moiety through Kabachnik-Fields reaction in the presence of copper triflate catalyst [32], followed by studying their antimicrobial activities and in vitro anticancer activities against liver carcinoma cell line (HepG2) with the hope that new anticancer agents could be developed. Also, the quantum chemical calculations are performed using density functional theory (DFT) to study the effect of the changes of molecular and electronic structures on the biological activity of the investigated compounds. Materials and Method: The structures of the synthesized compounds are confirmed by FT-IR, 1H NMR, 13C NMR, 31P NMR and MS spectral data. The synthesized compounds show significant antimicrobial and also remarkable cytotoxicity anticancer activities against liver carcinoma cell line (HepG2). Density functional theory (DFT) was performed to study the effect of the molecular and electronic structure changes on the biological activity. Results: It was found that the electronic structure of the substituents affects on the reaction yield. The electron withdrawing substituent, NO2 group 3b, on the aromatic aldehydes gave a good yield more than the electron donating substituent, OH group 3c. The electron deficient on the carbon atom of the aldehydic group may increase the interaction of the Lewis acid (Cu(OTf)2) and the Lewis base (imine nitrogen), and accordingly, facilitate the formation of imine easily, which is attacked by the nucleophilic phosphite species to give the α- aminophosphonates. Conclusion: The newly synthesized compounds exhibit a remarkable inhibition of the growth of Grampositive, Gram-negative bacteria and fungi at low concentrations. The cytotoxicity of the synthesized compounds showed a significant cytotoxicity against the liver cancer cell line (HepG 2). Also, it was shown from the quantum chemical calculations that the electron-withdrawing substituent increases the biological activity of the α-aminophosphonates more than the electron donating group which was in a good agreement with the experimental results. Also, a good agreement between the experimental FT-IR and the calculated one was found.

A DFT study of spherands containing five anisyl groups — Highly preorganized to bind the alkali metal

2006 ◽  
Vol 84 (8) ◽  
pp. 1045-1049 ◽  
Author(s):  
Shabaan AK Elroby ◽  
Kyu Hwan Lee ◽  
Seung Joo Cho ◽  
Alan Hinchliffe
Keyword(s):  
Density Functional Theory ◽  
Binding Energy ◽  
Density Functional ◽  
Ionic Radius ◽  
Binding Energies ◽  
Cavity Size ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
Good Agreement

Although anisyl units are basically poor ligands for metal ions, the rigid placements of their oxygens during synthesis rather than during complexation are undoubtedly responsible for the enhanced binding and selectivity of the spherand. We used standard B3LYP/6-31G** (5d) density functional theory (DFT) to investigate the complexation between spherands containing five anisyl groups, with CH2–O–CH2 (2) and CH2–S–CH2 (3) units in an 18-membered macrocyclic ring, and the cationic guests (Li+, Na+, and K+). Our geometric structure results for spherands 1, 2, and 3 are in good agreement with the previously reported X-ray diffraction data. The absolute values of the binding energy of all the spherands are inversely proportional to the ionic radius of the guests. The results, taken as a whole, show that replacement of one anisyl group by CH2–O–CH2 (2) and CH2–S–CH2 (3) makes the cavity bigger and less preorganized. In addition, both the binding and specificity decrease for small ions. The spherands 2 and 3 appear beautifully preorganized to bind all guests, so it is not surprising that their binding energies are close to the parent spherand 1. Interestingly, there is a clear linear relation between the radius of the cavity and the binding energy (R2 = 0.999).Key words: spherands, preorganization, density functional theory, binding energy, cavity size.

Sign in / Sign up

Export Citation Format

Share Document