Concept

Lattice energy

Related publications (61)

Energetics of native point defects in GaN: A density-functional study

Alfredo Pasquarello, Giacomo Francesco Leonardo Miceli

We study the formation energies of native point defects in GaN through density-functional theory. In our first-principles scheme, the band edges are positioned in accord with hybrid density functional calculations, thus yielding a band-gap in agreement wit ...

Elsevier2015

Toward the correspondence between Q-clouds and sphalerons

Andrey Shkerin

Non-linear classical equations of motion may admit degenerate solutions at fixed charges. Whereas the solutions with lower energies are classically stable, those with larger energies are unstable and are referred to as Q-clouds. We consider a theory in whi ...

Elsevier2015

Atom Vacancies on a Carbon Nanotube: To What Extent Can We Simulate their Effects?

Wanda Andreoni, Fabio Pietrucci

Atom vacancies are intrinsic defects of carbon nanotubes. Using a zigzag nanotube as reference, this paper focuses on the comparison of calculations performed within density functional theory and a number of classical force fields widely used for carbon sy ...

Amer Chemical Soc2015

Trace concentration - Huge impact: Nitrate in the calcite/Eu(III) system

Kislon Voitchovsky, Moritz Schmidt

The interactions of trivalent lanthanides and actinides with secondary mineral phases such as calcite is of high importance for the safety assessment of deep geological repositories for high level nuclear waste (HLW). Due to similar ionic radii, calcium-be ...

Elsevier2014

Amphoteric defects in GaAs leading to Fermi-level pinning: A hybrid functional study

Alfredo Pasquarello, Davide Colleoni

Formation energies and charge transition levels of amphoteric defects in GaAs giving rise to Fermi-level pinning are calculated with hybrid functionals. The hybrid functional results indicate that previously identified defects involving the bistable nature ...

Elsevier2013

Thermodynamics of Writhe in DNA Minicircles from Molecular Dynamics Simulations

Jonathan Mitchell

DNA supercoiling plays a role in genetic control by imposing torsional stress. This can induce writhe, which changes the global shape of the DNA. We have used atomistic molecular dynamics simulations to partition the free energy changes driving the writhin ...

Amer Physical Soc2013

Measurement of e(+)e(-) -> omega pi(0), K(892)(K)over-bar and K-2(1430)(K)over-bar at root s near 10.6 GeV

Olivier Schneider, Yiming Li, Chao Wang, Tagir Aushev, Jun Yong Kim, Ji Hyun Kim, Donghyun Kim, Dipanwita Dutta, Xiao Wang

Using data samples of 89 fb(-1), 703 fb(-1), and 121 fb(-1) collected with the Belle detector at the KEKB asymmetric-energy e(+)e(-) collider at center-of-mass energies 10.52 GeV, 10.58 GeV, and 10.876 GeV, respectively, we study the exclusive reactions e( ...

Amer Physical Soc2013

Interface reactions and stability of a hydride composite (NaBH4 + MgH2)

Shunsuke Kato

The use of the interaction of two hydrides is a well-known concept used to increase the hydrogen equilibrium pressure of composite mixtures in comparison to that of pure systems. The thermodynamics and reaction kinetics of such hydride composites are revie ...

2012

Modeling W-V and W-Ta Alloys for Fusion Applications: Phase Stability, Short-Range Order and Point Defect Properties

Nadine Baluc

We have performed density-functional theory (DFT) calculations of phase stability, formation energies of radiation defects in tungsten-based binaries W-Ta and W-V. These alloys are candidate for DEMO divertor applications because of their high melting poin ...

Materials Research Society2011

Energy level alignment in TiO2/dipole-molecule/P3HT interfaces

Ulf Anders Hagfeldt

Controlling the energy levels at the interface between an inorg. and an org. material is of importance to improve the properties in devices based on such hybrid interfaces, and can be obtained by the incorporation of dipole mols. between the materials. In ...

2011

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