Davide Ceresoli

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Verified

Davide verified their affiliation via an institutional email.

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• PhD
• Senior Researcher at Italian National Research Council

By partitioning the electron density into subsystem contributions, the Frozen Density Embedding (FDE) formulation of subsystem DFT has recently emerged as a powerful tool for reducing the compu- tational scaling of Kohn–Sham DFT. To date, however, FDE has been employed to molecular systems only. Periodic systems, such as metals, semiconductors, and...

QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave). The acronym ESPRESSO stands for opEn Source Package for Research in Electronic Structure, Simulation...

We compute the orbital magnetization in real materials by evaluating a recently discovered formula for periodic systems, within density functional theory. We obtain improved values of the orbital magnetization in the ferromagnetic metals Fe, Co, and Ni, by taking into account the contribution of the interstitial regions neglected so far in literatu...

The physics of sliding nanofriction at high temperature near the substrate melting point, TM, is so far unexplored. We conducted simulations of hard tips sliding on a prototype non-melting surface, NaCl(100), revealing two distinct and opposite phenomena for ploughing and for grazing friction in this regime. We found a frictional drop close to TM f...

Orbital magnetization, a key property arising from the orbital motion of electrons, plays a crucial role in determining the magnetic behavior of molecules and solids. Despite its straightforward calculation in finite systems, the computation in periodic systems poses challenges due to the ill-defined position operator and surface current contributi...

The thermodynamic behavior of calcium oxide (\ce{CaO}) under high temperature and pressure conditions is critical for understanding the physics of planetary interiors. This study employs molecular dynamics (MD) simulations, including both classical and ab-initio approaches, to investigate the melting behavior of CaO. We calculate the melting temper...

We constructed SiC/borophene heterostructure based on the method of commensurate lattice with supercell approach and studied the structural, electronic and electrochemical properties using density functional theory (DFT). The interfacial binding energy of SiC/borophene is as high as - 26.07 meV/Å2. Significant amounts of charge were found to drift...

In this study, high pressure synchrotron powder X-ray diffraction is used to investigate the compression of two high pressure polymorphs of \ce{CrSb2}. The first is the \ce{CuAl2}-type polymorph with an eight-fold coordinated Cr, which can be quenched to ambient conditions from high-pressure high-temperature conditions. The second is the recently d...

We present a first-principles investigation of Sn paramagnetic centers in Sn-doped vitreous silica based on calculations of the electron paramagnetic resonance (EPR) parameters. The present investigation provides evidence of an extended analogy between the family of Ge paramagnetic centers in Ge-doped silica and the family of Sn paramagnetic center...

In situ temperature-dependent crystal structure of lead-free ferroelectric perovskite Ba0.798Ca0.202Zr0.006Ti0.994O3 single crystal was characterized using x-ray diffraction from 170 to 380 K. Three phases were identified at different temperatures of 170, 220, and 298 K, revealing rhombohedral (R3m), orthorhombic (Pmm2), and tetragonal (P4mm) cryst...

The MSb2 compounds with M = Cr, Fe, Ru, and Os have been investigated under high pressures by synchrotron powder X-ray diffraction. All compounds, except CrSb2, were found to retain the marcasite structure up to the highest pressures (more than 50 GPa). In contrast, we found that CrSb2 has a structural phase transition around 10 GPa to a metastable...

Polymeric insulation employed in electrical power industry undergo irreversible and unpredictable ageing due to partial discharges (PDs). In particular, the dielectric properties of polyethylene (PE) used in high voltage cables are often compromised by the formation of electrical trees. In this work we assume that the propagation of treeing channel...

Below 5 K the Co(II) formate dihydrate (Co-formate) coordination polymer, [Co(HCOO)2(H2O)2]∞, obtains an antiferromagnetic planar structure intercalated by paramagnetic Co ions. Structurally, the magnetic planes are composed of Co(1)-sites coordinated...

Pyrochlore compositions in the Gd 2 (Ti 1-x Zr x ) 2 O 7 solid solution have gained attention in the field of radioactive waste forms because they are capable of withstanding high doses of ion irradiation without becoming...

In this work we calculate the thermoelectric figure of merit of XHfPb (X= Ni, Pd, and Pt) by computing the both the power factor and the lattice thermal conductivity by first principles. We make reasonable approximations: we use the Constant Relaxation Time Approximation (CRTA) to compute the electron transport contribution and the modified Debye-C...

Using a recently developed method for in situ high-pressure, laser heating experiments in diamond anvil cells, we obtained a novel post-perovskite phase of SrOsO3. The phase transition from perovskite SrOsO3 was induced at 44 GPa and 1350 K in a diamond anvil cell and characterized with synchrotron powder X-ray diffraction. The newly obtained post-...

We present a combined real and reciprocal space structural and microstructural characterization of CeO2 nanoparticles (NPs) exhibiting different crystallite sizes; ~3 nm CeO2 NPs were produced by an inverse micellae wet synthetic path and then annealed at different temperatures. X-ray total scattering data were analyzed by combining real-space-base...

We report a characterization of the chemical conditions that might cause an electron emission from a polyethylene surface and trigger a partial discharge in an isolated void. In the framework of the electrical power industry, polyethylene is, commonly, the most used material to form the insulating layer of electrical cables. Unfortunately, under AC...

Computational methods are increasingly used to support interpreting, assigning and predicting the solid-state nuclear resonance magnetic spectra of materials. Currently, density functional theory is seen to achieve a good balance between efficiency and accuracy in solid-state chemistry. To be specific, density functional theory allows the assignmen...

The cesium halides (CsX) are ionic high-symmetry compounds, which at first would seem like well-understood systems. However, recent studies have shown that using the simple Perdew-Burke-Ernzerhof (PBE) functional in density-functional theory (DFT) calculations, CsX materials do not adopt their namesake structure. Furthermore, peculiar low thermal c...

Recent research in materials science opens exciting perspectives to design novel quantum materials and devices, but it calls for quantitative predictions of properties which are not accessible in standard first principles packages. PAOFLOW, is a software tool that constructs tight-binding Hamiltonians from self-consistent electronic wavefunctions b...

Recent theoretical calculations predict the presence of Dirac nodal lines with π Berry phase and related topological surface states in elemental alkaline-earth metals. Here we provide experimental and theoretical evidence for the existence of similar nodal lines also in hexagonal close-packed Yb, an element of the lanthanide series, in the limit of...

By adopting a divide-and-conquer strategy, subsystem-DFT (sDFT) can dramatically reduce the computational cost of large-scale electronic structure calculations. The key ingredients of sDFT are the nonadditive kinetic energy and exchange-correlation functionals which dominate it's accuracy. Even though, semilocal nonadditive functionals find a broad...

Recent research in materials science opens exciting perspectives to design novel quantum materials and devices, but it calls for quantitative predictions of properties which are not accessible in standard first principles packages. PAOFLOW is a software tool that constructs tight-binding Hamiltonians from self-consistent electronic wavefunctions by...

The present work is devoted to the modelling of the deterioration process of polyethylene exposed to reactive plasma. In particular, we present the comparison between two different models. The first one, already presented in the literature, considers the H-abstractions due to the OH· and O· radicals, and some successive reactions, involving mainly...

High temperature superconducting materials have been known since the pioneering work of Bednorz and Mueller in 1986. While the microscopic mechanism responsible for high Tc superconductivity is still debated, most materials showing high Tc contain highly electronic polarizable ions, suggesting that the mechanism driving high Tc superconductivity ca...

By adopting a divide-and-conquer strategy, subsystem-DFT (sDFT) can dramatically reduce the computational cost of large-scale electronic structure calculations. The key ingredients of sDFT are the nonadditive kinetic energy and exchange-correlation functionals which dominate it's accuracy. Even though, semilocal nonadditive functionals find a broad...

We report on the synthesis and high pressure behavior of three polymorphs of SrGeO3. At ambient pressure, SrGeO3 crystallizes in the monoclinic structure pseudo-wollastonite. Two high pressure polymorphs, triclinic walstromite, and cubic perovskite were synthesized using a large volume multi-anvil press. The crystal structures of the three polymorp...

Polyethylene is one of the most used solid state insulators in electrical power industry. It is particularly used to electrically insulate high-voltage cables. Under the stresses associated with AC power supplies, this material undergoes ageing, which is often associated with treeing. It is thought that this phenomenon starts from gaseous defects e...

We present a quantitative analysis of the theoretical spin density map of two ferromagnetic perovskites, YTiO3 and SrRuO3. We calculated the spin density using the standard density functional theory (DFT)+U method, where the Hubbard U correction is applied to the Ti and Ru ions, and with the pseudo-hybrid ACBN0 method, where the Hubbard U parameter...

Transition-metal nitrides have attracted much interest of the scientific community for their intriguing properties and technological applications. Here, we focus on yttrium dinitride (YN 2 ) and its formation and structural transition under pressure. We employed a fixed composition USPEX search to find the most stable polymorphs. We choose yttrium...

Transition metal nitrides have attracted much interest of the scientific community for their intriguing properties and technological applications. Here we focus on yttrium dinitride (YN$_{2}$) and its formation and structural transition under pressure. We employed a fixed composition USPEX search to find the most stable polymorphs. We choose yttriu...

The Ga4Sb6Te3 compound on the GaSb–Sb2Te3 pseudo‐binary tie‐line has been proposed in literature as a phase change material with high crystallization temperature. In this work, we uncovered the crystal structure of this compound by means of a genetic algorithm and electronic structure calculations based on Density Functional Theory. As opposed to t...

Here we report on the impact of reducing the crystalline size on the structural and magnetic properties of γ-Fe2O3 maghemite nanoparticles. A set of polycrystalline specimens with crystallite size ranging from ~2 to ~50 nm was obtained combining microwave plasma synthesis and commercial samples. Crystallite size was derived by electron microscopy a...

We report powder diffraction data measured on SrRuO3 to pressures of 88 GPa at ambient temperature. The perovskite structure is found to persist up to the highest pressure measured, but the system undergoes a continuous transition consistent with a 2nd order phase transition to the monoclinic space group P21/n near 25 GPa. Fitting the P–V data with...

We have performed first-principles calculations (DFT) to estimate the secondary emission yield (SEY) through Auger neutralization mechanism ( γ N ) related to the impact of a series of ions on a polyethylene surface. We have considered many relevant ionic species, such as Ar + , which is often used as a benchmark. Our main goal is to study dielectr...

Cyclometalled Ir(III) compounds are the preferred choice as organic emitters in Organic Light Emitting Diodes. In practice, the presence of the transition metals surrounded by carefully designed ligands allows the fine tuning of the emission frequency as well as a good efficiency of the device. To support the development of new compounds the experi...

This edited, multi-author book gathers selected, peer-reviewed contributions based on papers presented at the 23rd International Workshop on Quantum Systems in Chemistry, Physics, and Biology (QSCP-XXIII), held in Mopani Camp, The Kruger National Park, South Africa, in September 2018. The content is primarily intended for scholars, researchers, and...

Cyclometalled Ir(III) compounds are the preferred choice as organic emitters in Organic Light Emitting Diodes. In practice, the presence of the transition metals sur- rounded by carefully designed ligands allow a fine tune of the emission frequency as well as a good efficiency of the device. To support the development of new compounds the experimen...

We report a detailed ab-initio study of the of the microscopic degradation mechanism of FIrpic, a popular blue emitter in OLED devices. We simulate the \emph{operando} conditions of FIrpic by adding an electron-hole pair (exciton) to the system. We perform both static calculations with the TDDFT framework and we also simulate the evolution of the s...

The impact of organic light emitting diodes (OLEDs) in modern life is witnessed by their wide employment in full-color, energy-saving, flat panel displays and smart-screens; a bright future is likewise expected in the field of solid state lighting. Cyclometalated iridium complexes are the most used phosphorescent emitters in OLEDs due to their wide...

We report a detailed ab-initio study of the of the microscopic degradation mecha- nism of FIrpic, a popular blue emitter in OLED devices. We simulate the in-operando conditions of FIrpic by adding an electron-hole pair (exciton) to the system. We per- form both static calculations with the TDDFT framework and we also simulate the evolution of the s...

The impact of organic light emitting diodes (OLEDs) in modern life is witnessed by their wide employment in full-color, energy-saving, flat panel displays and smart-screens; a bright future is likewise expected in the field of solid state lighting. Cyclometalated iridium complexes are the most used phosphorescent emitters in OLEDs due to their wide...

BiS 2 was synthesized using a multi-anvil large volume press at a pressure and temperatures of 5.5 GPa and 1250 °C, respectively, and was then recovered at ambient conditions. Using data collection from single crystal synchrotron X-ray diffraction experiments, the crystal structure was found to consist of two distinct distorted square-based pyramid...

New technologies are made possible by new materials, and until recently new materials could only be discovered experimentally. Recent advances in solving the crystal structure prediction problem means that the computational design of materials is now a reality. Computational Materials Discovery provides a comprehensive review of this field covering...

The need for high efficiency energy production, conversion, storage and transport is serving as a robust guide for the development of new materials. Materials with physical-chemical properties matching specific functions in devices are produced by suitably tuning the crystallographic- defect- and micro-structure of the involved phases. In this revi...

We report the electronic, magnetic and transport properties of a prototypical antiferromagnetic (AFM) spintronic device. We chose Cr as the active layer because it is the only room-temperature AFM elemental metal. We sandwiched Cr between two non-magnetic metals (Pt or Au) with large spin-orbit coupling. We also inserted a buffer layer of insulatin...

We report the electronic, magnetic and transport properties of a prototypical antiferromagnetic (AFM) spintronic device. We chose Cr as the active layer because it is the only room-temperature AFM elemental metal. We sandwiched Cr between two non-magnetic metals (Pt or Au) with large spin-orbit coupling. We also inserted a buffer layer of insulatin...

β-diketones are an important class of bidentate cyclometalating compounds, used in organometallic chemistry as ancillary ligands because of their wide commercial availability and the easy synthesis. They are employed to finely tune the electronic, spectroscopic and physical properties of metal complexes. Heteroleptic iridium complexes often advanta...

We show that efficient norm-conserving pseudopotentials for electronic structure calculations can be obtained from a polynomial Ansatz for the potential. Our pseudopotential is a polynomial of degree ten in the radial variable and fulfills the same smoothness conditions imposed by the Troullier-Martins method [Phys. Rev. B 43, 1993 (1991)] where p...

The structural origin of absorption and fluorescence anisotropy of the single crystal of the π-conjugated heterocyclic system 5,6,10b-tri­aza­acephenan­thrylene, TAAP, is presented in this study. X-ray analysis shows that the crystal framework in the space group P is formed by centrosymmetric dimers of face-to-face mutually oriented TAAP molecules...

We show that efficient norm-conserving pseudopotentials for electronic structure calculations can be obtained from a polynomial Ansatz for the potential. Our pseudopotential is a polynomial of degree ten in the radial variable and fulfills the same smoothness conditions imposed by the Troullier-Martins method [Phys. Rev. B 43, 1993 (1991)] where ps...

Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudo-potential and projector-augmented-wave approach...

Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudo-potential and projector-augmented-wave approach...

eQE: An open-source density functional embedding theory code for the condensed phase

Iridium complexes bearing cyclometalated (C^N) ligands are the current emitters of choice for efficient phosphorescent organic light emitting diodes (OLEDs). Homoleptic iridium complexes Ir(C^N)3 and the analogous heteroleptic ones carring β-diketonate ancillary ligand (C^N)2Ir(O^O), often exhibit similar photophysical properties and device perform...

We investigate the band structure and topological phases of silicene embedded on halogenated Si(111) surface, by virtue of density functional theory calculations. Our results show that the Dirac character of low energy excitations in silicene is almost preserved in the presence of silicon substrate passivated by various halogens. Nevertheless, the...

We investigate the band structure and topological phases of silicene embedded on halogenated Si(111) surface, by virtue of density functional theory and tight-binding calculations.Our results show that the Dirac character of low energy excitations in silicene is almost preserved in the presence of silicon substrate passivated by various halogens. N...

In this work, we present the main features and algorithmic details of a novel implementation of the frozen density embedding (FDE) formulation of subsystem density functional theory (DFT) that is specifically designed to enable ab initio molecular dynamics (AIMD) simulations of large-scale condensed-phase systems containing 1000s of atoms. This cod...

BaBiO$_3$ is a mixed-valence perovskite which escapes the metallic state through a Bi valence (and Bi-O bond) disproportionation or CDW distortion, resulting in a semiconductor with a gap of 0.8 eV at zero pressure. The evolution of structural and electronic properties at high pressure is, however, largely unknown. Pressure, one might have hoped, c...

BaBiO$_3$ is a mixed-valence perovskite which escapes the metallic state through a Bi valence (and Bi-O bond) disproportionation or CDW distortion, resulting in a semiconductor with a gap of 0.8 eV at zero pressure. The evolution of structural and electronic properties at high pressure is, however, largely unknown. Pressure, one might have hoped, c...

Nuclear magnetic resonance (NMR) spectroscopy is a powerful tool for studying the structural and electronic properties of paramagnetic solids. However, the interpretation of paramagnetic NMR spectra is often challenging as a result of the interactions of unpaired electrons with the nuclear spins of interest. In this work, we extend the formalism of...

Nuclear magnetic resonance (NMR) spectroscopy is a powerful tool for studying the structural and electronic properties of paramagnetic solids. However, the interpretation of paramagnetic NMR spectra is often challenging as a result of the interactions of unpaired electrons with the nuclear spins of interest. In this work, we extend the formalism of...

Tight-binding models provide a conceptually transparent and computationally efficient method to represent the electronic properties of materials. With AFLOW$\pi$ we introduce a framework for high-throughput first principles calculations that automatically generates tight-binding hamiltonians without any additional input. Several additional features...

Tight-binding models provide a conceptually transparent and computationally efficient method to represent the electronic properties of materials. With AFLOW$\pi$ we introduce a framework for high-throughput first principles calculations that automatically generates tight-binding hamiltonians without any additional input. Several additional features...

The crystal structure of CeN was investigated up to pressures of 82 GPa, using diamond anvil cell powder X-ray diffraction in two experiments with He and Si-oil as the pressure transmitting media. In contrast to previous reports, we do not observe the B2 (CsCl type) structure at high pressure. Instead, the structural phase transition, starting at 6...

The crystal structure of CeN was investigated up to pressures of 82 GPa, using diamond anvil cell powder X-ray diffraction in two experiments with He and Si-oil as the pressure transmitting media. In contrast to previous reports, we do not observe the B2 (CsCl type) structure at high pressure. Instead, the structural phase transition, starting at 6...

We present quantum mechanical calculations of autoionization rates for two rubidium Rydberg atoms with weakly overlapping electron clouds. We neglect exchange effects and consider tensor products of independent atom states forming an approximate basis of the two-electron state space. We consider large sets of two-atom states with randomly chosen qu...

In this work, we report for the first time, detailed calculations of elastic and thermodynamic properties of organic poly(3,4-ethylenedioxythiophene), PEDOT, in an undiluted state, using PBE and PBEsol-PAW pseudopotentials within the framework of Generalized Gradient Approximation Density Functional Theory. Contrary to Molecular Dynamic simulations...

The source function (SF) is a topological descriptor that was introduced and developed by C. Gatti and R.W. Bader in 1998. The SF describes the contribution of each atom to the total electron density at a given point. To date, this descriptor has only been calculable from electron densities generated by all-electron (AE) methods for the investigati...

In this work we achieve three milestones: (1) we present a subsystem DFT method capable of running ab-initio molecular dynamics simulations accurately and efficiently. (2) In order to rid the simulations of inter-molecular self-interaction error, we exploit the ability of semilocal frozen density embedding formulation of subsystem DFT to represent...

Nuclear Magnetic Resonance (NMR) spectroscopy of paramagnetic solids represents an exceptional means for getting insight into structural and electronic properties of the systems, giving on the other hand a particularly involved response to analyse. Specifically, the overall isotropic shift is given by a combination of the Fermi contact term, depend...

A comprehensive, critical study of the vibrational, thermodynamic and thermoelastic properties of bcc iron is presented, using well established semi-empirical embedded-atom method potentials available in the literature. Classical molecular dynamics simulations are used to address temperature effects, where dynamical matrices are constructed as a ti...

A comprehensive, critical study of the vibrational, thermodynamic and thermoelastic properties of bcc iron is presented, using well established semi-empirical embedded-atom method potentials available in the literature. Classical molecular dynamics simulations are used to address temperature effects, where dynamical matrices are constructed as a ti...

The accurate theoretical modeling of a nanojunction made of a single graphene sheet with regularly adsorbed Ti or Co atoms is presented in the context of spintronic applications. Our calculations show that the adsorption of transition metal atoms on graphene induces the opening of a gap in the transmission function in one spin channel only. Charge...

We present a scheme to controllably improve the accuracy of tight-binding Hamiltonian matrices derived by projecting the solutions of plane-wave ab initio calculations on atomic-orbital basis sets. By systematically increasing the completeness of the basis set of atomic orbitals, we are able to optimize the quality of the band-structure interpolati...

Three NIR-emitting neutral Ir(III) complexes [Ir(iqbt)2 (dpm)] (1), [Ir(iqbt)2 (tta)] (2), and [Ir(iqbt)2 (dtdk)] (3) based on the 1-(benzo[b]thiophen-2-yl)-isoquinolinate (iqtb) were synthesized and characterized (dpm=2,2,6,6-tetramethyl-3,5-heptanedionate; tta=2-thienoyltrifluoroacetonate; dtdk=1,3-di(thiophen-2-yl)propane-1,3-dionate). The compo...