Phonon-phonon interactions in transition metals

Abstract

In this paper the phonon self energy produced by anharmonicity is calculated using second order many body perturbation theory for all bcc, fcc and hcp transition metals. The symmetry properties of the phonon interactions are used to obtain an expression for the self energy as a sum over irreducible triplets, very similar to integration in the irreducible part of the Brillouin zone for one particle properties. The results obtained for transition metals shows that the lifetime is on the order of 10^10 s. Moreover the Peierls approximation for the imaginary part of the self energy is shown to be reasonable for bcc and fcc metals. For hcp metals we show that the Raman active mode decays into a pair of acoustic phonons, their wave vector being located on a surface defined by conservation laws.

14 pages, 3 figures

References in corpus (1)

• Phonon anharmonicities in graphite and graphene

Cited by in corpus (64)

• Distribution of phonon lifetime in Brillouin zone
• Implementation strategies in phonopy and phono3py
• Temperature dependent effective potential method for accurate free energy calculations of solids
• Thermal physics of the lead chalcogenides PbS, PbSe, and PbTe from first principles
• First-Principles Lattice Dynamics Method for Strongly Anharmonic Crystals
• Structural phase transition, $s_{\pm }$-wave pairing and magnetic stripe order in the bilayered nickelate superconductor La${}_3$Ni${}_2$O${}_7$ under pressure
• First-principles study of phonon anharmonicity and negative thermal expansion in ScF3
• Trends in electronic structures and $s_{\pm }$-wave pairing for the rare-earth series in bilayer nickelate superconductor $R_3$Ni${}_2$O${}_7$
• Coexisted Three-component Bosons and Two-component Weyl Bosons in TiS, ZrSe and HfTe
• Three-component bosons in TiS, ZrSe and HfTe
• Lattice thermal conductivities of two SiO${}_2$ polymorphs by first-principles calculation and phonon Boltzmann transport equation
• Conventional high-temperature superconductivity in metallic, covalently bonded, binary-guest C-B clathrates
• Frustrated Dipole Order Induces Noncollinear Proper Ferrielectricity in Two Dimensions
• Super-R BiFeO${}_3$: Epitaxial stabilization of a low-symmetry phase with giant electromechanical response
• Efficient Anharmonic Lattice Dynamics Calculations of Thermal Transport in Crystalline and Disordered Solids
• Ab initio study on lattice thermal conductivity of Cu${}_2$O using GGA and hybrid density functional methods
• Prediction of $s^{\pm }$-wave superconductivity enhanced by electronic doping in trilayer nickelates La${}_4$Ni${}_3$O${}_{10}$ under pressure
• First-principles study of the low-temperature charge density wave phase in the quasi-one-dimensional Weyl chiral compound (TaSe${}_4$)${}_2$I
• Silicon diphosphide (SiP2) and silicon diarsenide (SiAs2): Novel stable 2D semiconductors with high carrier mobilities, promising for water splitting photocatalysts
• Electronic structure, magnetic correlations, and superconducting pairing in the reduced Ruddlesden-Popper bilayer La${}_3$Ni${}_2$O${}_6$ under pressure: different role of $d_{3z^2-r^2}$ orbital compared with La${}_3$Ni${}_2$O${}_7$
• Phonon softening in paramagnetic bcc Fe and relationship with pressure-induced phase transition
• Broadband Phonon Scattering in PbTe-based Materials Driven Near the Ferroelectric Phase Transition by Strain or Alloying
• Peierls transition, ferroelectricity, and spin-singlet formation in the monolayer VOI${}_2$
• The origin of the vanadium dioxide transition entropy
• Crystal Structures and Properties of Iron Hydrides at High Pressure
• Native point defects and low $p$-doping efficiency in $M{g}_2(Si,Sn)$ solid solutions: A hybrid-density functional study
• Electronic properties of nickelate superconductor R3Ni2O7 with oxygen vacancies
• A group theoretical approach to computing phonons and their interactions
• Iron telluride ladder compounds: Predicting the structural and magnetic properties of BaFe${}_2$Te${}_3$
• Structure and lattice dynamics of the wide band gap semiconductors MgSiN${}_2$ and MgGeN${}_2$
• Jacutingaite-family: a class of topological materials
• Improper Ferroelectricity and Piezoelectric Responses in Rhombohedral ($A$,$A^{\prime }$)$B_2$O${}_6$ Perovskite Oxides
• Rapid oxygen exchange between hematite and water vapor
• Pseudoelastic deformation in Mo-based refractory multi-principal element alloys
• Electron and phonon interactions and transport in ultra-high-temperature ceramic ZrC
• Emerging negative Poisson's ratio driven by strong intralayer interaction response in rectangular transition metal chalcogenides
• Structural and Electronic Properties of Ta2O5 with One Formula Unit
• Structural Diversity and Superconductivity in S-P-H Ternary Hydrides Under Pressure
• Nature of the Structural Symmetries Associated with Hybrid Improper Ferroelectricity in Ca3X2O7
• Strongly anisotropic electronic and magnetic structures in oxide dichlorides RuOCl${}_2$ and OsOCl${}_2$
• Machine learning the relationship between Debye temperature and superconducting transition temperature
• Temperature dependent spin-phonon coupling of boron-vacancy centers in hexagonal boron nitride
• First principles phonon calculations in materials science
• $\beta$-As${}_2$Te${}_3$: Pressure-Induced 3D Dirac Semi-Metal
• Metric-driven search for structurally stable inorganic compounds
• A strategic high throughput search for identifying stable Li based half Heusler alloys for spintronics applications
• Magnetic Correlations and Pairing Tendencies of the Hybrid Stacking Nickelate Superlattice La${}_7$Ni${}_5$O${}_{17}$ (La${}_3$Ni${}_2$O${}_7$/La${}_4$Ni${}_3$O${}_{10}$) under Pressure
• Electronic Structure, Magnetic and Pairing Tendencies of Alternating Single-layer Bilayer Stacking Nickelate La${}_5$Ni${}_3$O${}_{11}$ Under Pressure
• InterPhon: Ab initio Interface Phonon Calculations within a 3D Electronic Structure Framework
• Electron-phonon coupling of Fe-adatom electron states on MgO/Ag(100)
• On the thermal expansion in MgSiN${}_2$
• Role of host/guest coupling in stabilizing the phases of the over-tolerant hybrid perovskite MHyPbX3
• J = 0 nonmagnetic insulating state in K${}_2$Os$X_6$ (X = F, Cl and Br)
• Theoretical Predictions of MB5N5: Atom-Stuffed Boronitride Clathrate Cages Derived from the High-Pressure Superhydride
• New zirconium hydrides predicted by structure search method based on first principles calculations
• Theoretical study of phase transitions in Sb2S3, Bi2S3 and Sb2Se3 under compression
• Dipolar and quadrupolar correlations in the $5d^2$ Re-based double perovskites Ba${}_2$YReO${}_6$ and Ba${}_2$ScReO${}_6$
• On the Role of Crystal Defects on the Lattice Thermal Conductivity of Monolayer WSe2 (P63/mmc) Thermoelectric Materials by DFT Calculation
• Stability of Two-Dimensional Iron-Carbides Suspended across Graphene Pores: First-principles Particle Swarm Optimization
• Ab initio Phase Diagram of Ta2O5
• Supervised deep learning prediction of the formation enthalpy of the full set of configurations in complex phases: the $\sigma -$phase as an example
• Electronic and Phonon Instabilities in Bilayer Graphene under Applied External Bias
• Pressure-induced superconductivity and topological phase transitions in the topological nodal-line semimetal SrAs3
• Topological Weyl-like Phonons and Nodal Line Phonons in Graphene