Covalent Liquids: Tight Binding Simulation Versus Experimental Results

1997 ◽  
Vol 491 ◽  
Author(s):  
J.-P. Gaspard ◽  
C. Bichara ◽  
J. Y. Raty
Keyword(s):  
Theoretical Calculations ◽  
Qualitative Difference ◽  
Tight Binding ◽  
Repulsive Potential ◽  
Binding Model ◽  
Systematic Analysis ◽  
Coordination Numbers ◽  
Peierls Distortion ◽  
Distortion Energy ◽  
Octet Rule

ABSTRACTWe show that a simple tight binding model with a repulsive potential describes the Peierls distortions in covalent systems and the well-known octet rule. The existence and the intensity of the Peierls distortion is mainly related to the hardness of the repulsive potential as demonstrated both by theoretical calculations and by the experimental systematic analysis of liquid structures. In particular, As is threefold coordinated and Sb is sixfold coordinated in the liquid, the qualitative difference is explained by the ratio of the distortion energy ΔE to the thermal energy kBT. The Asx Sb1-x alloys show continuously varying average coordination numbers showing: the semiconductor-metal transition is continuous with concentration.In addition, we illustrate in the case of liquid Se that, tight binding Monte Carlo simulations are able to describe quantitatively the structure of liquid elements provided the Van der Waals potential is added.

scholarly journals Unveiling the orbital texture of 1T-TiTe2 using intrinsic linear dichroism in multidimensional photoemission spectroscopy

2021 ◽  
Vol 6 (1) ◽  
Author(s):  
Samuel Beaulieu ◽  
Michael Schüler ◽  
Jakub Schusser ◽  
Shuo Dong ◽  
Tommaso Pincelli ◽  
...  
Keyword(s):  
Mirror Symmetry ◽  
Extreme Ultraviolet ◽  
Theoretical Calculations ◽  
Topological States Of Matter ◽  
Tight Binding ◽  
Linear Dichroism ◽  
Charge Density Waves ◽  
Photoemission Spectroscopy ◽  
Transition Metal Dichalcogenide ◽  
Binding Model

AbstractThe momentum-dependent orbital character in crystalline solids, referred to as orbital texture, is of capital importance in the emergence of symmetry-broken collective phases, such as charge density waves as well as superconducting and topological states of matter. By performing extreme ultraviolet multidimensional angle-resolved photoemission spectroscopy for two different crystal orientations linked to each other by mirror symmetry, we isolate and identify the role of orbital texture in photoemission from the transition metal dichalcogenide 1T-TiTe2. By comparing our experimental results with theoretical calculations based on both a quantitative one-step model of photoemission and an intuitive tight-binding model, we unambiguously demonstrate the link between the momentum-dependent orbital orientation and the emergence of strong intrinsic linear dichroism in the photoelectron angular distributions. Our results represent an important step towards going beyond band structure (eigenvalues) mapping and learning about electronic wavefunction and orbital texture of solids by exploiting matrix element effects in photoemission spectroscopy.

Environment-Dependent Tight-Binding Model for Molybdenum

1997 ◽  
Vol 491 ◽  
Author(s):  
H. Haas ◽  
C. Z. Wang ◽  
M. Fähnle ◽  
C. Elsässer ◽  
K. M. Ho
Keyword(s):  
Ab Initio ◽  
Surface Properties ◽  
Tight Binding ◽  
Experimental Results ◽  
Hamiltonian Matrix ◽  
Tight Binding Model ◽  
Repulsive Potential ◽  
Binding Model

ABSTRACTA transferable orthogonal tight-binding model for molybdenum is developed which goes beyond the traditional two-center approximation. The elements of the Hamiltonian matrix as well as the repulsive potential are allowed to depend on the environment. Several bulk, atomic defect and surface properties are calculated and compared with ab-initio data and experimental results to check the accuracy of the model.

scholarly journals Theoretical analysis of the inverse Edelstein effect at the LaAlO3 / SrTiO3 interface with an effective tight-binding model: Important role of the second dxy subband

2021 ◽  
Author(s):  
Shoma Arai ◽  
Shingo Kaneta-Takada ◽  
Le Duc Anh ◽  
Masaaki Tanaka ◽  
Shinobu Ohya
Keyword(s):  
Conversion Efficiency ◽  
Theoretical Calculations ◽  
Tight Binding ◽  
Vital Role ◽  
Tight Binding Model ◽  
Binding Model ◽  
Charge Current ◽  
Experimental Temperature Dependence ◽  
Dimensional Electron Gas

Abstract The two-dimensional electron gas formed at interfaces between SrTiO3 and other materials has attracted much attention since extremely efficient spin-to-charge current conversion has been recently observed at these interfaces. This has been attributed to their complicated quantized multi-orbital structures with a topological feature. However, there are few reports quantitatively comparing the conversion efficiency values between experiments and theoretical calculations at these interfaces. In this study, we theoretically explain the experimental temperature dependence of the spin-to-charge current conversion efficiency using an 8×8 effective tight-binding model considering the second dxy subband, revealing the vital role of the quantization of the multi-band structure.

scholarly journals SPATIAL DISTRIBUTION OF ATOMS IN GAS-COVERED Pd-X NANOPARTICLES (X=Ag, Cu, Ni, Pt)

2000 ◽  
Vol 14 (16) ◽  
pp. 1683-1692
Author(s):  
MAHESH MENON ◽  
BADAL C. KHANRA
Keyword(s):  
Surface Composition ◽  
Tight Binding ◽  
Pt Nanoparticles ◽  
Pair Bond ◽  
Bond Energies ◽  
Binding Model ◽  
Coordination Numbers ◽  
Moment Approximation ◽  
Mc Simulation

A Monte-Carlo (MC) simulation procedure has been developed where the pair bond energies are allowed to take into account the various coordination numbers of surface atoms and the presence of adsorbates. The pair bond energies are calculated from partial bond energies of atoms which, in turn, are calculated from modified tight binding model in the second moment approximation. The model has been applied to study the role of adsorption of hydrogen, oxygen, carbon monoxide and nitric oxide on the surface composition and surface bond geometry of bimetallic Pd -X(X= Ag , Cu , Ni , Pt ) nanoparticles having fcc cubo-octahedral geometry with 586 atoms. The results are compared with the known experimental results. Importance of the results in studying reactions on supported bimetallic catalysts has been highlighted.

scholarly journals Cobalt-based magnetic Weyl semimetals with high-thermodynamic stabilities

2021 ◽  
Vol 7 (1) ◽  
Author(s):  
Wei Luo ◽  
Yuma Nakamura ◽  
Jinseon Park ◽  
Mina Yoon
Keyword(s):  
Tight Binding ◽  
Three Dimensional ◽  
Interlayer Coupling ◽  
First Principles Calculation ◽  
Optimization Approach ◽  
Binding Model ◽  
Nodal Lines ◽  
Weyl Semimetal ◽  
Topological Quantum ◽  
First Time

AbstractRecent experiments identified Co3Sn2S2 as the first magnetic Weyl semimetal (MWSM). Using first-principles calculation with a global optimization approach, we explore the structural stabilities and topological electronic properties of cobalt (Co)-based shandite and alloys, Co3MM’X2 (M/M’ = Ge, Sn, Pb, X = S, Se, Te), and identify stable structures with different Weyl phases. Using a tight-binding model, for the first time, we reveal that the physical origin of the nodal lines of a Co-based shandite structure is the interlayer coupling between Co atoms in different Kagome layers, while the number of Weyl points and their types are mainly governed by the interaction between Co and the metal atoms, Sn, Ge, and Pb. The Co3SnPbS2 alloy exhibits two distinguished topological phases, depending on the relative positions of the Sn and Pb atoms: a three-dimensional quantum anomalous Hall metal, and a MWSM phase with anomalous Hall conductivity (~1290 Ω−1 cm−1) that is larger than that of Co2Sn2S2. Our work reveals the physical mechanism of the origination of Weyl fermions in Co-based shandite structures and proposes topological quantum states with high thermal stability.

scholarly journals Single-crystalline epitaxial TiO film: A metal and superconductor, similar to Ti metal

2021 ◽  
Vol 7 (2) ◽  
pp. eabd4248
Author(s):  
Fengmiao Li ◽  
Yuting Zou ◽  
Myung-Geun Han ◽  
Kateryna Foyevtsova ◽  
Hyungki Shin ◽  
...  
Keyword(s):  
Transition Metal ◽  
Density Functional ◽  
Tight Binding ◽  
Crystal Form ◽  
Titanium Monoxide ◽  
Binding Model ◽  
Functional Theory ◽  
Single Crystalline ◽  
First Time ◽  
Lattice Matched

Titanium monoxide (TiO), an important member of the rock salt 3d transition-metal monoxides, has not been studied in the stoichiometric single-crystal form. It has been challenging to prepare stoichiometric TiO due to the highly reactive Ti2+. We adapt a closely lattice-matched MgO(001) substrate and report the successful growth of single-crystalline TiO(001) film using molecular beam epitaxy. This enables a first-time study of stoichiometric TiO thin films, showing that TiO is metal but in proximity to Mott insulating state. We observe a transition to the superconducting phase below 0.5 K close to that of Ti metal. Density functional theory (DFT) and a DFT-based tight-binding model demonstrate the extreme importance of direct Ti–Ti bonding in TiO, suggesting that similar superconductivity exists in TiO and Ti metal. Our work introduces the new concept that TiO behaves more similar to its metal counterpart, distinguishing it from other 3d transition-metal monoxides.

Impact of vibronic coupling effects on light-driven charge transfer in pyrene-functionalized middle and large-sized Metalloid Gold Nanoclusters from Ehrenfest dynamics.

2021 ◽  
Author(s):  
Adrian Dominguez-Castro ◽  
Thomas Frauenheim
Keyword(s):  
Molecular Dynamics ◽  
Charge Transfer ◽  
Density Functional ◽  
Theoretical Calculations ◽  
Gold Nanoclusters ◽  
Tight Binding ◽  
Time Dependent ◽  
Effective Strategy ◽  
Dynamics Simulations ◽  
Dependent Density

Theoretical calculations are an effective strategy to comple- ment and understand experimental results in atomistic detail. Ehrenfest molecular dynamics simulations based on the real-time time-dependent density functional tight-binding (RT-TDDFTB) approach...

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