Electron phonon coupling ab initio software

Aug 15, 2016 the interaction between electrons and vibrational modes in monoclinic. Jun 21, 2007 ab initio electron propagators in molecules with strong electronphonon interaction. Ab initio electronphonon interactions using atomic orbital. Ab initio optimization of phonon drag effect for lower. Marco gives a materials research lecture at caltech on the electronphonon interaction. Ab initio and molecular dynamics predictions for electron and phonon transport in bismuth telluride baoling huang and massoud kaviany department of mechanical engineering, university of michigan, ann arbor, michigan 481092125, usa. Electronphonon eph interactions are usually treated in the lowest order of. Electron phonon scattering in the presence of soft modes and electron mobility in srtio3 perovskite from first principles. To extend these coupled transport descriptions to such cases will. The calculations based on densityfunctional theory. This work demonstrated unprecedented quantitative accuracy over a wide temperature range with no adjustable parameters and has since inspired a plethora of ab initio phonon transport calculations for a variety of systems metals, semiconductors, and insulators in one, two, and three dimensions, providing further validation, making new. Ab initio description of transport in nanostructures. The obtained g eph is implemented into a molecular dynamics md and twotemperature model ttm coupled simulation of femtosecond laser.

Modelling materials with ab initio electronic structure. The electronphonon interaction is calculated under density functional perturbation theory and then interpolated using wannier. The perturbation of the electronic energies due to the atomic distortion caused by totally symmetric phononswas calculated, yielding the matrix elementsof the electron phononinteraction. Ab initio electron defect interactions using wannier functions. Relativistic corrections due to spinorbit coupling are co. Chlorine doping reduces electron hole recombination in. The perturbation of the electronic energies due to the atomic distortion caused by totally symmetric phononswas calculated, yielding the matrix elements of the electron phononinteraction.

Jinjian zhou, jinsoo park, ite lu, ivan maliyov, xiao tong, marco bernardi, perturbo. Results of ab initio calculation of electronphonon interaction in laser cooling are reported and compared with the values estimated using analytical harmonic potential approximation. Electronphonon coupling from ab initio linearresponse theory within the gw method. Ab initio electron propagators in molecules with strong electronphonon interaction. During the transport of the absorbed thermal energy from electron subsystem to lattice subsystem, the electronphonon coupling factor.

Note, that we use the electronphonon coupling as a free parameter to adapt to experimental results. Ab initio calculation of spindependent electronphonon coupling in iron and cobalt. The ab initio calculations where electrons are treated in the localdensity approximation, and phonons and the electron phonon interaction are treated within linear response. Introduction the coupling of electron spin and vibrations in solids has garnered renewed interest in the past decade, after a lull since the 60s and 70s. We predict that pressurized, semimetallic uo2 is a relatively sluggish conductor due to its strong electron phonon coupling. Ab initio study of crossinterface electronphonon couplings. Electronphonon coupling in the surface electronic states on pd111. He has over 20 years experience in ab initio materials modelling, with a particular interest in creating efficient, userfriendly software tools to aid experimental research. We determine the strength of the electronphonon interaction using the vienna abinitio simulation program vasp 3 with the small displacement method. A specially important is the appearence of electronphonon coupling effect related also to anharmonicity. Strong electron phonon coupling and ab initio theory of heat transport. Recently we developed an ab initio greenkubo approach based on the local representation of the stress tensor together with an. The calculated total electronphonon coupling strength. Published 1 march 20 20 iop publishing ltd journal of physics.

The epw electronphonon coupling using wannier functions software is a fortran90 code that uses densityfunctional perturbation theory and maximally localized wannier functions for computing electronphonon couplings and related properties in solids accurately and efficiently. The purpose of this school was to offer training into ab initio calculations of many properties relating to the electronphonon interaction, with a focus on applications in condensed matter physics, materials physics, and nanoscience. Psik cecam workshop in lugano on electronphonon coupling. Our calculation reveals that 1 the high anisotropy provides extra phase space for electronphonon scattering, and 2 optical phonons have appreciable contributions. More precisely, the electron phonon massenhancement factor of the surface layer is investigated for the 3d states. Aps aps march meeting 2018 event predictive ab initio. Dec 20, 2019 ab initio modelling of advanced materials amm 2019 cpmd 2019 pushing the boundaries of molecular dynamics report. Electronphonon eph scattering due to lo modes, and in general to polar phonons pps, is typically the main carrier scattering mechanism in polar materials, but it cannot yet be included in ab initio transport calculations. Ab initio calculation of electronphonon coupling in. Ab initio calculations of the crystal field and phonon dispersions in. For some values of the electron phonon coupling constants, the renormalized coulomb integrals can be negative resulting in the.

Bernardi ab initio electron phonon interactions using atomic orbital wavefunctions. Ab initio calculation of spindependent electronphonon. Ab initio phonon coupling and optical response of hot electrons in plasmonic metals ana m. May 31, 2018 school on electron phonon physics from first principles. Abinitio approaches based on dft and nonequilibrium greens. Ab initio approaches based on dft and nonequilibrium greens. Abstract we study the electronphonon coupling strength near the interface of monolayer and bilayer fese thin films on srtio 3, batio 3, and oxygenvacant srtio 3 substrates, using ab initio methods. Electronphonon coupling from ab initio linearresponse. From 19th to 23rd march 2018 the first school entirely devoted to firstprinciples calculations of electron phonon interactions was held at the abdus salam international center for theoretical physics on the miramare seafront in trieste.

Ab initio descriptions of these phenomena are far behind those given for electronphonon coupling. Ab initio electron phonon interactions using atomic orbital. Gonze x et al 2005 a brief introduction to the abinit software project z. Theoretical and handson training will focus on ab initio calculations of many properties relating to the electron phonon interaction, for applications in condensed matter physics, materials physics, and nanoscience. Strong electronphonon coupling and ab initio theory of. Ab initio electrontwophonon scattering in gaas from nextto.

We present a comprehensive ab initio study of structural, electronic, lattice dynamical, and electron phonon coupling properties of the bi111 surface within density functional perturbation theory. The finite temperature density functional formalism proposed by mermin is utilized to represent the different degrees of electron excitation at given t e. Ab initio electron mobility and polar phonon scattering in gaas. Ab initio calculation of electronphonon coupling in monoclinic bga 2o 3 crystal krishnendu ghosha and uttam singisettib electrical engineering department, university at buffalo, buffalo, new york 14260, usa. Software for calculating harmonic and anharmonic lattice dynamics of crystals. We demonstrate the ab initio electrical transport calculation limited by electronphonon coupling by using the full solution of the boltzmann transport equation bte, which applies equally to. Ab initio study of the electronphonon coupling at the cr. Direct determination of modeprojected electronphonon. Ab initio study of electronphonon inter action in phosphorene the mit faculty has made this article openly available. Watson laboratories of applied physics, california institute of technology, pasadena, california 91125, usa. Ab initio study of electronphonon interaction in phosphorene. Modelling materials with ab initio electronic structure software castep. Using indium as a test case, we investigate the accuracy of the electron phonon coupling calculated with stateoftheart ab initio and manybody theory methods. I led an extensive verification and validation study of the theory and software implementations of the temperaturedependence of.

For the purpose of comparison, the experimental result and ab initio calculation result are plotted in fig. However, an ab initio theory that can describe materials belonging to the whole range of such thermal conductivities was lacking so far. The electron temperature t e dependent electron density of states g. Yet, experimentally measuring this coupling as a function of momentum and for a particular phonon mode is tricky. Electronphonon coupling from ab initio linearresponse theory. Ultrafast laser measurements probe the nonequilibrium dynamics of excited electrons in metals with increasing temporal resolution. Mar 30, 2020 in materials with intermediate or strong eph coupling. Abinitio description of phase transitions in tio2 and ab. I am the lead developer of the electron phonon wannier epw software package 16 and i amwas also actively involved in the development of the quantum espresso. Dec 01, 2015 ab initio optimization of phonon drag effect for lowertemperature thermoelectric energy conversion.

Calculation of electronphonon interaction strength from first. The ab initio calculation of the electronphonon coupling parameter for an amorphous system is problematic due to the needed size of the supercell. Ab initio phonon coupling and optical response of hot. The coupling between electrons and phononslattice vibrations in solidsis responsible for macroscopic quantum phenomena such as superconductivity. Mar 12, 2020 ab initio electrondefect interactions using wannier functions.

Psik cecam workshop in lugano on electron phonon coupling. Electronphonon relaxation at auti interfaces is robust. Indium as a test case for ab initio and manybody theory methods sven p. We describe the ab initio nonequilibrium greens function method for electrontransport calculations in nanoscale devices based on the efficient molecularorbital approach. The epw electron phonon coupling using wannier functions software is a fortran90 code that uses densityfunctional perturbation theory and maximally localized wannier functions for computing electron phonon couplings and related properties in solids accurately and efficiently. Ab initio lattice dynamics and electronphonon coupling of. Brown, 1ravishankar sundararaman, 2prineha narang,3 william a. Ab initio determination of effective electronphonon coupling. Electronphonon relaxation at auti interfaces is robust to alloying. Ab initio phonon coupling and optical response of hot electrons in plasmonic metals. The calculations were performed using the opensource software. Lif and mgo, presenting for the first time, their full ab initio electron phonon spectral function 11. Rudin department of physics, georgetown university, washington, d.

Taken together, perturbo provides efficient and broadly applicable ab initio tools to investigate electronphonon interactions and carrier dynamics quantitatively in metals, semiconductors, insulators, and 2d materials. We perform a firstprinciples calculation of the electron phonon interaction in phosphorene based on density functional perturbation theory and wannier interpolation. The use of ab initio methods for accurate simulations of electronic, phononic, and electronphonon properties of molecular materials such as organic crystals is a challenge that is often tackled stepwise based on molecular properties calculated in gas phase and perturbatively treated parameters relevant for. Unfortunately, introducing so interaction into ab initio namd is not an easy task. Correlationenhanced interactions and superconductivity in ba1xkxbio3 zhenglu li, gabriel antonius, meng wu, felipe h. Pdf ab initio determination of effective electronphonon. Ab initio determination of effective electronphonon coupling factor in copper pengfei ji and yuwen zhang1 department of mechanical and aerospace engineering university of missouri columbia, mo 65211, usa abstract the electron temperature dependent electron density of states, fermidirac. For larger momenta, the lower surface band exhibits a moderate electronphonon coupling of about 0. We present a comprehensive ab initio study of structural, electronic, lattice dynamical and electron phonon coupling properties of the bi111 surface within density functional perturbation theory. The aim of this paper is to provide a comprehensive ab initio analysis of the electronic structure, lattice dynamics, and electronphonon coupling of surface electronic states for the bi111 surface. For more details on the code structure of perturbo, we refer the users to the manuscript accompying the source code. Ab initio electrondefect interactions using wannier.

Ab initio electrontwophonon scattering in gaas from next. By monitoring temperature evolutions of electron and lattice subsystems, the result utilizing coupling factor from ab initio calculation, shows a faster decrease of electron temperature and increase of. Electronphonon scattering plays a decisive role in electron transport and is taken into account in ab initio calculations by leadingorder perturbations involving scattering events with one phonon. Electronic bandstructure changes due to normalmode ligand displacement are used to. Electrical transport limited by electronphonon coupling. School on electronphonon physics from first principles psik. Ab initio modelling of advanced materials amm 2019 cpmd 2019 pushing the boundaries of molecular dynamics report. We present an ab initio study of the electronphonon interaction in the surface electronic states on pd111. However, the large nonequilibrium between the electronic and phononic subsystems.

Our calculation reveals that 1 the high anisotropy provides extra phase space for electron phonon scattering, and 2 optical phonons have appreciable contributions. Ab initio calculation of spindependent electronphonon coupling in iron and cobalt 2 1. We find substantial differences from free electron and semiempirical estimates, especially in noble metals above transient electron temperatures of 2000 k, because of the previously neglected. Ab initio determination of effective electron phonon coupling factor in copper. Furthermore, we plan to adapt the electronphonon coupling to the experiment. Ab initio calculation of spindependent electronphonon coupling in. We present ab initio predictions of the electron temperature dependent heat capacities and electron phonon coupling coefficients of plasmonic metals. Ab initio study of electronphonon inter action in phosphorene.

I will describe our implementation of the boltzmann formalism within the electronphonon software package epw 1, and discuss the computational challenges associated with the evaluation of the scattering integrals, the singular behavior of frohlich polar electronphonon coupling at long wavelengths 2,3, and the necessity to include many. We study the electronphonon coupling strength near the interface of monolayer and bilayer fese thin films on srtio 3, batio 3, and oxygenvacant srtio 3 substrates, using ab initio methods. Electronphonon coupling cannot be taken into account explicitly. It can also simulate the ultrafast nonequilibrium electron dynamics in the presence of. Ab initio calculation of electronphonon coupling in monoclinic. I am the lead developer of the electronphonon wannier epw software package 16 and i amwas also actively involved in the development of the quantum espresso qe 21, wannier90 33 and abinit 15 codes. Electron phonon coupling epc also provides in a fundamental way an attractive electron electron interaction, which is always present and, in many metals, is the origin of the electron pairing underlying the macroscopic quantum phenomenon of superconductivity. Citation liao, bolin, jiawei zhou, bo qiu, mildred s. Ab initio study of electronphonon coupling in rubrene.

Ab initio electron propagators in molecules with strong. Abstract we demonstrate the ab initio electrical transport calculation limited by electronphonon coupling by using the full solution of the boltzmann transport equation bte, which applies equally to metals and semiconductors. Ab initio descriptions of these phenomena are far behind those given for electron phonon coupling. The calculated phonon band structures are very accurate. The current version focuses on electronphonon interactions and can compute phononlimited transport properties such as the conductivity, carrier mobility and seebeck coefficient. In this paper we examine the electron phonon coupling of the cr001 surface by means of ab initio calculations in the form of density functional perturbation theory. Other descriptions may include static and dynamic interactions with electric, magnetic, and electromagnetic fields and their resulting excitationsexcitons, polaritons, etc. The ab initio investigation of electron phonon interaction is carried out by using the density function theory dft code abinit. Ab initio calculations of the crystal field and phonon.

Relativistic corrections due to spinorbit coupling are consistently taken into account. The spindependent electronphonon coupling has been calculated ab initio in bcc iron and hcp cobalt, and compared to a range of available experimental data. The dependence of the strength of the electron phonon coupling and the electron heat capacity on the electron temperature is investigated for eight representative metals, al, cu, ag, au, ni, pt, w, and ti, for the conditions of strong electron phonon nonequilibrium. Ab initio and molecular dynamics predictions for electron. School on electronphonon physics from first principles. We present ab initio calculations of electron phonon coupling in singlewalled nanotubes and graphene. Survey of ab initio phonon thermal transport sciencedirect. The team has also made significant technical developments including hybrid openmpmpi parallelism and porting to. Apr 28, 2015 our computed electronphonon relaxation times at the onset of the. Ab initio study of electronphonon coupling and excitonic. Ga2o3 gives rise to 30 phonon modes all of which are taken into account in transport calculation. Though you have some ways to go beyond the harmonic approximation, it depends on your problem. The crystal structure of mapbi 3 shows strong temperature dependence. In our work, effective deformation potentials usually used in the framework of conwells model.

Electronphonon coupling and electron heat capacity of metals. Crossover from lattice to plasmonic polarons of a spinpolarised. Ab initio determination of effective electronphonon. Ga2o3 is theoretically investigated using ab initio calculations. Dr hasnip is a theoretical physicist and research software engineer and a lead author of the castep program. We perform a firstprinciples calculation of the electronphonon interaction in phosphorene based on density functional perturbation theory and wannier interpolation. Electronphonon eph interactions are usually treated in the lowest. These conditions are characteristic of metal targets. The phonona software does not use the perturbatiion approach, but it applies an original way of probing the atomic patterns arrising during anharmonic displacements. Ab initio studies of electronphonon coupling in single. Ab initio lattice dynamics and electronphonon coupling of bi.

575 980 25 853 997 676 557 1448 130 557 844 749 153 1453 423 493 843 980 386 410 566 811 951 1241 422 1212 304 1420 557 725 1154