Effect of van der Waals interactions on the structural and elastic properties of black phosphorus (Q21708337)

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G. Vaitheeswaran

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S. Lebègue

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N. E. Christensen

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A. Svane

Semiempirical GGA-type density functional constructed with a long-range dispersion correction.

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language of work or name

English

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publication date

July 2012

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5 July 2012

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86

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issue

3

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cites work

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https://api.crossref.org/works/10.1103%2FPHYSREVB.86.035105

7 January 2021

Structural, electronic, bonding, and elastic properties of NH3BH3: a density functional study

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Calculated high pressure crystal structure transformations for phosphorus

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Berechnung der Fließgrenze von Mischkristallen auf Grund der Plastizitätsbedingung für Einkristalle

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7 January 2021

Semiconducting black phosphorus

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7 January 2021

The exchange-correlation energy of a metallic surface

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Improved description of the structure of molecular and layered crystals: ab initio DFT calculations with van der Waals corrections.

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7 January 2021

Spin crossover transition of Fe(phen)2(NCS)2: periodic dispersion-corrected density-functional study

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Ab initiostudies on atomic and electronic structures of black phosphorus

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7 January 2021

Density functional theory for calculation of elastic properties of orthorhombic crystals: Application to TiSi2

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7 January 2021

Effect of pressure on bonding in black phosphorus

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7 January 2021

Ab initiocalculation of force constants and equilibrium geometries in polyatomic molecules

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7 January 2021

The Elastic Behaviour of a Crystalline Aggregate

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7 January 2021

First-principles simulation: ideas, illustrations and the CASTEP code

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7 January 2021

The influence of exact exchange corrections in van der Waals layered narrow bandgap black phosphorus

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7 January 2021

Linear methods in band theory

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7 January 2021

Special points for Brillouin-zone integrations

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7 January 2021

Exchange-correlation energy of a metallic surface: Wave-vector analysis

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7 January 2021

Self-interaction correction to density-functional approximations for many-electron systems

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7 January 2021

Structural stability of phases of black phosphorus

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7 January 2021

Structural properties of ordered high-melting-temperature intermetallic alloys from first-principles total-energy calculations

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7 January 2021

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism

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Accurate and simple analytic representation of the electron-gas correlation energy

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Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

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7 January 2021

Stacking and registry effects in layered materials: the case of hexagonal boron nitride

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7 January 2021

Hydrogen bonds and van der waals forces in ice at ambient and high pressures.

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7 January 2021

Ground State of the Electron Gas by a Stochastic Method

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7 January 2021

Generalized Gradient Approximation Made Simple

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7 January 2021

Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients

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7 January 2021

Quantum Monte Carlo simulations of solids

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7 January 2021

Crystal Structures Adopted by Black Phosphorus at High Pressures

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7 January 2021

10.1103/PHYSREVB.86.035105

Identifiers

DOI

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Consolidated OpenCitations Corpus – April 2017

OpenCitations bibliographic resource ID

1 reference

OpenCitations bibliographic resource ID

5008101

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