Category:Phonons - Revision history

Csheldon at 13:45, 24 March 2026

2026-03-24T13:45:41Z

← Older revision		Revision as of 13:45, 24 March 2026
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	These interactions can be captured by [[:Category:Electron-phonon_interactions#Perturbative approach \| perturbative methods]] or [[Electron-phonon_interactions_from_Monte-Carlo_sampling \| Monte-Carlo sampling]] to populate a supercell with phonons and monitor how the electronic band-structure changes.		These interactions can be captured by [[:Category:Electron-phonon_interactions#Perturbative approach \| perturbative methods]] or [[Electron-phonon_interactions_from_Monte-Carlo_sampling \| Monte-Carlo sampling]] to populate a supercell with phonons and monitor how the electronic band-structure changes.

	== How to ==		== Additional resources ==
			=== How to ===
	* [[Phonons from finite differences]]		* [[Phonons from finite differences]]
	* [[Phonons from density-functional-perturbation theory]]		* [[Phonons from density-functional-perturbation theory]]
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	* [[Electron-phonon interactions from Monte-Carlo sampling]]		* [[Electron-phonon interactions from Monte-Carlo sampling]]

	== Tutorials ==		=== Tutorials ===
	*Tutorial for ~~[https~~:~~//vasp~~.~~at/tutorials/latest/~~phonon/ lattice parameter, phonon dispersion and DOS, and long-range dipole-dipole interaction calculations].		*Tutorial for {{Tutorial\|phonon:part1\|lattice parameter and phonon dispersion}} in graphene.
	*Lecture on ~~[https~~:~~//youtu.be/VhYEdKOlIws~~ phonons].		*Tutorial for {{Tutorial\|phonon:part2\|lattice parameter, phonon dispersion and DOS, and long-range dipole-dipole interaction calculations}} for MgO.

			=== Lectures ===
			*Lecture on {{Video\|phonons:manuel:2025\|phonons}}.

	[[Category:VASP\|Phonons]][[Category:Linear response]]		[[Category:VASP\|Phonons]][[Category:Linear response]]

Csheldon at 08:13, 13 November 2025

2025-11-13T08:13:14Z

← Older revision		Revision as of 08:13, 13 November 2025
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	Phonons are the collective excitation of nuclei in an extended periodic system.		Phonons are the collective excitation of nuclei in an extended periodic system.

	Here we will present a short summary with the complete derivation presented on the [[Phonons: Theory\|theory page]].		Here we will present a short summary with the complete derivation presented on the [[Phonons: Theory\|theory page]]. There is also a [[Static linear response: theory \| article relating several basic concepts ]] like the forces, stresses, Taylor expansion, Born effective charges, etc.
	Let us start by making the Taylor expansion of the total energy <math>E </math> in terms of the ionic displacement		Let us start by making the Taylor expansion of the total energy <math>E </math> in terms of the ionic displacement
	<math>		<math>

Csheldon: /* Tutorials */

2025-09-22T10:16:01Z

Tutorials

← Older revision		Revision as of 10:16, 22 September 2025
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	== Tutorials ==		== Tutorials ==
	*Tutorial for [https://vasp.at/tutorials/latest/phonon/ lattice parameter, phonon dispersion and DOS, and long-range dipole-dipole interaction calculations].		*Tutorial for [https://vasp.at/tutorials/latest/phonon/ lattice parameter, phonon dispersion and DOS, and long-range dipole-dipole interaction calculations].
			*Lecture on [https://youtu.be/VhYEdKOlIws phonons].

	[[Category:VASP\|Phonons]][[Category:Linear response]]		[[Category:VASP\|Phonons]][[Category:Linear response]]

Mani at 14:30, 9 September 2025

2025-09-09T14:30:11Z

← Older revision		Revision as of 14:30, 9 September 2025
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	</math>		</math>
	with <math>F_{I\alpha}</math> being the atomic forces and		with <math>F_{I\alpha}</math> being the atomic forces and
	<math>\Phi_{I\alpha J\beta}</math> the interatomic force constants.		<math>\Phi_{I\alpha J\beta}</math> the interatomic force constants (IFC).

	If the structure is in equilibrium (i.e. the forces are zero) then we can find the normal modes of vibration of the system		If the structure is in equilibrium (i.e. the forces are zero) then we can find the normal modes of vibration of the system
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	and corresponding frequencies <math>\omega_\nu(\mathbf{q})^2</math> are the phonons in the adiabatic harmonic approximation.		and corresponding frequencies <math>\omega_\nu(\mathbf{q})^2</math> are the phonons in the adiabatic harmonic approximation.

	The computation of the ~~second-order force constants~~ using the supercell approach can be done using [[Phonons from finite differences\|finite-differences]] or [[Phonons from density-functional-perturbation theory \| density functional perturbation theory]].		The computation of the IFCs using the supercell approach can be done using [[Phonons from finite differences\|finite-differences]] or [[Phonons from density-functional-perturbation theory \| density functional perturbation theory]].

	It is possible to [[Computing_the_phonon_dispersion_and_DOS \|obtain the phonon dispersion at different '''q''' points]] by computing the ~~second-order force constants~~ on a sufficiently large supercell and Fourier interpolating the dynamical matrices in the unit cell.		It is possible to [[Computing_the_phonon_dispersion_and_DOS \|obtain the phonon dispersion at different '''q''' points]] by computing the IFCs on a sufficiently large supercell and Fourier interpolating the dynamical matrices in the unit cell.

	== Electron-phonon interaction ==		== Electron-phonon interaction ==

Mani at 14:29, 9 September 2025

2025-09-09T14:29:40Z

← Older revision		Revision as of 14:29, 9 September 2025
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	</math>		</math>
	with <math>F_{I\alpha}</math> being the atomic forces and		with <math>F_{I\alpha}</math> being the atomic forces and
	<math>\Phi_{I\alpha J\beta}</math> the ~~second-order~~ force constants.		<math>\Phi_{I\alpha J\beta}</math> the interatomic force constants.

	If the structure is in equilibrium (i.e. the forces are zero) then we can find the normal modes of vibration of the system		If the structure is in equilibrium (i.e. the forces are zero) then we can find the normal modes of vibration of the system

Csheldon: /* Tutorials */

2025-05-28T13:15:32Z

Tutorials

← Older revision		Revision as of 13:15, 28 May 2025
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	== Tutorials ==		== Tutorials ==
	*Tutorial for [https://vasp.at/tutorials/latest/phonon/ phonon calculations].		*Tutorial for [https://vasp.at/tutorials/latest/phonon/ lattice parameter, phonon dispersion and DOS, and long-range dipole-dipole interaction calculations].

	[[Category:VASP\|Phonons]][[Category:Linear response]]		[[Category:VASP\|Phonons]][[Category:Linear response]]

Csheldon at 13:09, 28 May 2025

2025-05-28T13:09:04Z

← Older revision		Revision as of 13:09, 28 May 2025
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	* [[Electron-phonon interactions from Monte-Carlo sampling]]		* [[Electron-phonon interactions from Monte-Carlo sampling]]

	~~----~~		== Tutorials ==
			*Tutorial for [https://vasp.at/tutorials/latest/phonon/ phonon calculations].

	[[Category:VASP\|Phonons]][[Category:Linear response]]		[[Category:VASP\|Phonons]][[Category:Linear response]]

Mani: /* Electron-phonon interaction */ Add link to perturbative approach

2025-01-11T13:11:28Z

Electron-phonon interaction: Add link to perturbative approach

← Older revision		Revision as of 13:11, 11 January 2025
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	The movement of the nuclei leads to changes in the electronic degrees of freedom with this		The movement of the nuclei leads to changes in the electronic degrees of freedom with this
	coupling between the electronic and phononic systems commonly referred to as [[Electron-phonon_interactions_theory \| electron-phonon interactions]].		coupling between the electronic and phononic systems commonly referred to as [[Electron-phonon_interactions_theory \| electron-phonon interactions]].
	These interactions can be captured by perturbative methods or [[Electron-phonon_interactions_from_Monte-Carlo_sampling \| Monte-Carlo sampling]] to populate a supercell with phonons and monitor how the electronic band-structure changes.		These interactions can be captured by [[:Category:Electron-phonon_interactions#Perturbative approach \| perturbative methods]] or [[Electron-phonon_interactions_from_Monte-Carlo_sampling \| Monte-Carlo sampling]] to populate a supercell with phonons and monitor how the electronic band-structure changes.

	== How to ==		== How to ==

Ces at 07:59, 8 October 2024

2024-10-08T07:59:25Z

← Older revision		Revision as of 07:59, 8 October 2024
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	Here we will present a short summary with the complete derivation presented on the [[Phonons: Theory\|theory page]].		Here we will present a short summary with the complete derivation presented on the [[Phonons: Theory\|theory page]].
	Let us start by making the Taylor expansion of the total energy <math>E</math> in terms of the ionic displacement		Let us start by making the Taylor expansion of the total energy <math>E </math> in terms of the ionic displacement
	<math>		<math>
	u_{I\alpha} = R_{I\alpha} - R^0_{I\alpha}		u_{I\alpha} = R_{I\alpha} - R^0_{I\alpha}

Miranda.henrique at 16:12, 9 February 2024

2024-02-09T16:12:09Z

← Older revision		Revision as of 16:12, 9 February 2024
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	----		----
	[[Category:VASP\|Phonons]][[Category:~~Linear response\|~~Linear response]]		[[Category:VASP\|Phonons]][[Category:Linear response]]