LOBSTER: A tool to extract chemical bonding from plane‐wave based DFT

Maintz, Stefan; Deringer, Volker L.; Tchougréeff, Andreì L.; Dronskowski, Richard

doi:10.1002/jcc.24300

Cited by 2,313 publications

(1,540 citation statements)

References 58 publications

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“…The pCOHP technique has been implemented in the Local Orbital Basis Suite Towards Electronic-Structure Reconstruction (LOBSTER) program being available at www.cohp.de free of charge and compatible with a growing list of quantum-mechanical programs (VASP [32][33][34][35][36], ABINIT [37][38][39][40], Quantum ESPRESSO [41,42]) to extract the information regarding the nature of bonding from the electronic-structure computations [22,23,43,44].…”

Section: The Cohp Methods-an Introductionmentioning

confidence: 99%

The Crystal Orbital Hamilton Population (COHP) Method as a Tool to Visualize and Analyze Chemical Bonding in Intermetallic Compounds

2018

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Abstract:Recognizing the bonding situations in chemical compounds is of fundamental interest for materials design because this very knowledge allows us to understand the sheer existence of a material and the structural arrangement of its constituting atoms. Since its definition 25 years ago, the Crystal Orbital Hamilton Population (COHP) method has been established as an efficient and reliable tool to extract the chemical-bonding information based on electronic-structure calculations of various quantum-chemical types. In this review, we present a brief introduction into the theoretical background of the COHP method and illustrate the latter by diverse applications, in particular by looking at representatives of the class of (polar) intermetallic compounds, usually considered as "black sheep" in the light of valence-electron counting schemes.

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Section: The Cohp Methods-an Introductionmentioning

confidence: 99%

The Crystal Orbital Hamilton Population (COHP) Method as a Tool to Visualize and Analyze Chemical Bonding in Intermetallic Compounds

2018

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“…The convergence of the calculations with respect to the energy cutoff and kpoint mesh are demonstrated in Supplementary Table S1. The quantum chemistry bonding analyses were carried out using the Local Orbital Basis Suite Towards Electronic-Structure Reconstruction (LOBSTER) code, 29 …”

Section: Dft Simulationsmentioning

confidence: 99%

“…33,34 The small energy difference can be understood from the bonding configuration, that is, the number of tetrahedral bonds per atom remains unchanged. By performing quantum chemistry bonding analysis using the crystal orbital overlap population (COOP) 29,35 method, we have quantified the bonding contributions (blue curves in Figure 4). The favorable bonding (positive values) and unfavorable antibonding (negative values) interactions between the two models differ only slightly, in particular near the Fermi level, E F .…”

Section: Hrtem Characterization Of the Cat Processmentioning

confidence: 99%

In situ TEM study of deformation-induced crystalline-to-amorphous transition in silicon

et al. 2016

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The mechanism responsible for deformation-induced crystalline-to-amorphous transition (CAT) in silicon is still under considerable debate, owing to the absence of direct experimental evidence. Here we have devised a novel core/shell configuration to impose confinement on the sample to circumvent early cracking during uniaxial compression of submicron-sized Si pillars. This has enabled large plastic deformation and in situ monitoring of the CAT process inside a transmission electron microscope. We demonstrate that diamond cubic Si transforms into amorphous silicon through slip-mediated generation and storage of stacking faults (SFs), without involving any intermediate crystalline phases. By employing density functional theory simulations, we find that energetically unfavorable single-layer SFs create very strong antibonding interactions, which trigger the subsequent structural rearrangements. Our findings thus resolve the interrelationship between plastic deformation and amorphization in silicon, and shed light on the mechanism underlying deformation-induced CAT in general.

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“…The atom-projected density-of-states (pDOS) and the projected crystal orbital Hamilton populations (pCOHPs) were derived from the LOBSTER program suite 2.0.0 for electronic-structure reconstruction. [36][37][38][39] …”

Section: Computational Detailsmentioning

confidence: 99%

Spin-glass behavior of Sn0.9Fe3.1N: An experimental and quantum-theoretical study

Scholz

Dronskowski

2016

AIP Advances

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Based on comprehensive experimental and quantum-theoretical investigations, we identify Sn0.9Fe3.1N as a canonical spin glass and the first ternary iron nitride with a frustrated spin ground state. Sn0.9Fe3.1N is the end member of the solid solution SnxFe4−xN (0 < x ≤ 0.9) derived from ferromagnetic γ′-Fe4N. Within the solid solution, the gradual incorporation of tin is accompanied by a drastic weakening of the ferromagnetic interactions. To explore the dilution of the ferromagnetic coupling, the highly tin-substituted Sn0.9Fe3.1N has been magnetically reinvestigated. DC magnetometry reveals diverging susceptibilities for FC and ZFC measurements at low temperatures and an unsaturated hysteretic loop even at high magnetic fields. The temperature dependence of the real component of the AC susceptibility at different frequencies proves the spin-glass transition with the characteristic parameters Tg = 12.83(6) K, τ* = 10−11.8(2) s, zv = 5.6(1) and ΔTm/(Tm ⋅ Δlgω) = 0.015. The time-dependent response of the magnetic spins to the external field has been studied by extracting the distribution function of relaxation times g(τ, T) up to Tg from the complex plane of AC susceptibilities. The weakening of the ferromagnetic coupling by substituting tin into γ′-Fe4N is explained by the Stoner criterion on the basis of electronic structure calculations and a quantum-theoretical bonding analysis.

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LOBSTER: A tool to extract chemical bonding from plane‐wave based DFT

Cited by 2,313 publications

References 58 publications

The Crystal Orbital Hamilton Population (COHP) Method as a Tool to Visualize and Analyze Chemical Bonding in Intermetallic Compounds

The Crystal Orbital Hamilton Population (COHP) Method as a Tool to Visualize and Analyze Chemical Bonding in Intermetallic Compounds

In situ TEM study of deformation-induced crystalline-to-amorphous transition in silicon

Spin-glass behavior of Sn0.9Fe3.1N: An experimental and quantum-theoretical study

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