CRYSTALpytools: A Python infrastructure for the Crystal code

Camino, Bruno; Zhou, Huanyu; Ascrizzi, Eleonora; Boccuni, Alberto; Bodo, Filippo; Cossard, Alessandro; Davide, Mitoli,; Ferrari, Anna Maria; Erba, Alessandro; Harrison, N. M.

doi:10.1016/j.cpc.2023.108853

Cited by 10 publications

(7 citation statements)

References 78 publications

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“…92 All of the spectra have been produced with the CRYSTALpytool package. 104 T A B L E 1 Bond length (Å identified by l) and Bond angles (α in degrees ) adiabatic force constants (k a ) in mdyn/Å for Uranyl (UO 2þ…”

Section: Resultsmentioning

confidence: 99%

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Chemical bonding in Uranium‐based materials: A local vibrational mode case study of Cs 2UO 2Cl 4 and UCl 4 crystals

Bodo,

Erba,

Kraka

et al. 2024

J Comput Chem

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The Local Vibrational Mode Analysis, initially applied to diverse molecular systems, was extended to periodic systems in 2019. This work introduces an enhanced version of the LModeA software, specifically designed for the comprehensive analysis of two and three‐dimensional periodic structures. Notably, a novel interface with the Crystal package was established, enabling a seamless transition from molecules to periodic systems using a unified methodology. Two distinct sets of uranium‐based systems were investigated: (i) the evolution of the Uranyl ion (UO) traced from its molecular configurations to the solid state, exemplified by CsUOCl and (ii) Uranium tetrachloride (UCl) in both its molecular and crystalline forms. The primary focus was on exploring the impact of crystal packing on key properties, including IR and Raman spectra, structural parameters, and an in‐depth assessment of bond strength utilizing local mode perspectives. This work not only demonstrates the adaptability and versatility of LModeA for periodic systems but also highlights its potential for gaining insights into complex materials and aiding in the design of new materials through fine‐tuning.

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Section: Resultsmentioning

confidence: 99%

“…92 All of the spectra have been produced with the CRYSTALpytool package. 104 bending, as imposed by the crystalline, and it is shifted to lower energy (143 cm À1 ).…”

Section: Uranium Chloride Systemsmentioning

confidence: 99%

Chemical bonding in Uranium‐based materials: A local vibrational mode case study of Cs 2UO 2Cl 4 and UCl 4 crystals

Bodo,

Erba,

Kraka

et al. 2024

J Comput Chem

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“…Right: present DFT description of the spatial dependence of various mechanical properties of the various oxides (see the text). The 3D plots are produced with the CRYSTALpytools Python interface to Crystal 116 …”

Section: Resultsmentioning

confidence: 99%

Mechanical and dynamical stability of major oxide constituents of Portland cement clinker: a density functional theory study

Maul,

Mitoli,

Erba

et al. 2024

J Am Ceram Soc.

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Quantum‐mechanical calculations based on the density functional theory (DFT) enable an effective characterization of a variety of properties of materials at the atomistic level, although at a high computational cost. Here, we fully exploit parallel computing to apply such methods to the study of lattice dynamics and mechanical response of the major oxide constituents of Portland cement clinker: , , , and . Raman spectra and the evolution of the elastic tensor (and associated mechanical properties) with pressure are predicted for all oxide systems. We devote much attention to the assessment of dynamical and mechanical stability of the many previously proposed polymorphic forms of the most abundant oxide: . Specifically, five different crystalline models of are analyzed: only two turn out to be dynamically stable. The mechanical response of is further analyzed as a function of temperature through a quasi‐harmonic description of its lattice dynamics.

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“…The isolines correspond to the following values: ±0.08, 0.04, 0.02, 0.008, 0.004, 0.002, 0.0008, 0.0004 and 0.0002 electrons Bohr −3 . This figure, as with the others regarding electron and transport properties, has been obtained by means of crystal pytools [ 43 ].…”

Section: Figurementioning

confidence: 88%

Crucial Role of Ni Point Defects and Sb Doping for Tailoring the Thermoelectric Properties of ZrNiSn Half-Heusler Alloy: An Ab Initio Study

Ascrizzi,

Ribaldone,

Casassa

2024

Materials

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In the wide group of thermoelectric compounds, the half-Heusler ZrNiSn alloy is one of the most promising materials thanks to its thermal stability and narrow band gap, which open it to the possibility of mid-temperature applications. A large variety of defects and doping can be introduced in the ZrNiSn crystalline structure, thus allowing researchers to tune the electronic band structure and enhance the thermoelectric performance. Within this picture, theoretical studies of the electronic properties of perfect and defective ZrNiSn structures can help with the comprehension of the relation between the topology of defects and the thermoelectric features. In this work, a half-Heusler ZrNiSn alloy is studied using different defective models by means of an accurate Density Functional Theory supercell approach. In particular, we decided to model the most common defects related to Ni, which are certainly present in the experimental samples, i.e., interstitial and antisite Ni and a substitutional defect consisting of the replacement of Sn with Sb atoms using concentrations of 3% and 6%. First of all, a comprehensive characterization of the one-electron properties is performed in order to gain deeper insight into the relationship between structural, topological and electronic properties. Then, the effects of the modeled defects on the band structure are analyzed, with particular attention paid to the region between the valence and the conduction bands, where the defective models introduce in-gap states with respect to the perfect ZrNiSn crystal. Finally, the electronic transport properties of perfect and defective structures are computed using semi-classical approximation in the framework of the Boltzmann transport theory as implemented in the Crystal code. The dependence obtained of the Seebeck coefficient and the power factor on the temperature and the carrier concentration shows reasonable agreement with respect to the experimental counterpart, allowing possible rationalization of the effect of the modeled defects on the thermoelectric performance of the synthesized samples. As a general conclusion, defect-free ZrNiSn crystal appears to be the best candidate for thermoelectric applications when compared to interstitial and antisite Ni defective models, and substitutional defects of Sn with Sb atoms (using concentrations of 3% and 6%) do not appreciably improve electronic transport properties.

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CRYSTALpytools: A Python infrastructure for the Crystal code

Cited by 10 publications

References 78 publications

Chemical bonding in Uranium‐based materials: A local vibrational mode case study of Cs 2UO 2Cl 4 and UCl 4 crystals

Chemical bonding in Uranium‐based materials: A local vibrational mode case study of Cs 2UO 2Cl 4 and UCl 4 crystals

Mechanical and dynamical stability of major oxide constituents of Portland cement clinker: a density functional theory study

Crucial Role of Ni Point Defects and Sb Doping for Tailoring the Thermoelectric Properties of ZrNiSn Half-Heusler Alloy: An Ab Initio Study

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