Journal ArticleDOI
CRYSTAL : a computational tool for the ab initio study of the electronic properties of crystals
Roberto Dovesi,Roberto Orlando,Bartolomeo Civalleri,Carla Roetti,V. R. Saunders,Claudio M. Zicovich-Wilson +5 more
TLDR
The CRYSTAL program as discussed by the authors computes the electronic structure and properties of periodic systems (crystals, surfaces, polymers) within Hartree-Fock, Density Functional and various hybrid approximations.Abstract:
CRYSTAL [1] computes the electronic structure and properties of periodic systems (crystals, surfaces, polymers) within Hartree-Fock [2], Density Functional and various hybrid approximations. CRYSTAL was developed during nearly 30 years (since 1976) [3] by researchers of the Theoretical Chemistry Group in Torino (Italy), and the Computational Materials Science group in CLRC (Daresbury, UK), with important contributions from visiting researchers, as documented by the main authors list and the bibliography. The basic features of the program CRYSTAL are presented, with two examples of application in the field of crystallography [4, 5].read more
Citations
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Journal ArticleDOI
Physics of thin-film ferroelectric oxides
TL;DR: In this article, the authors introduce the current state of development in the application of ferroelectric thin films for electronic devices and discuss the physics relevant for the performance and failure of these devices.
Journal ArticleDOI
First-principles calculations for point defects in solids
Christoph Freysoldt,Blazej Grabowski,Tilmann Hickel,Jörg Neugebauer,Georg Kresse,Anderson Janotti,Chris G. Van de Walle +6 more
TL;DR: The theoretical modeling of point defects in crystalline materials by means of electronic-structure calculations, with an emphasis on approaches based on density functional theory (DFT), is reviewed in this paper.
Journal ArticleDOI
Disclosing the Complex Structure of UiO-66 Metal Organic Framework: A Synergic Combination of Experiment and Theory
Loredana Valenzano,Bartolomeo Civalleri,Sachin Chavan,Silvia Bordiga,Merete Hellner Nilsen,Søren Jakobsen,Karl Petter Lillerud,Carlo Lamberti +7 more
TL;DR: In this paper, a detailed characterization of structural, vibrational, and electronic properties of UiO-66 (Zr-BDC MOF) in its hydroxylated and dehydroxylating forms is presented.
Journal ArticleDOI
An atlas of two-dimensional materials
TL;DR: This Atlas demonstrates the large diversity of electronic properties, including band gaps and electron mobilities of atomically thin materials, as well as rare earth, semimetals, transition metal chalcogenides and halides, and finally synthetic organic 2D materials, exemplified by 2D covalent organic frameworks.
Journal ArticleDOI
Analytic projection from plane-wave and PAW wavefunctions and application to chemical-bonding analysis in solids.
TL;DR: A novel computational technique is proposed by transferring the PW/PAW wavefunctions to a properly chosen local basis using analytically derived expressions that recovers the total and projected electronic DOS with a high degree of confidence, and yields a realistic chemical‐bonding picture in the framework of the projected COHP method.
References
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Journal ArticleDOI
Density‐functional thermochemistry. III. The role of exact exchange
TL;DR: In this article, a semi-empirical exchange correlation functional with local spin density, gradient, and exact exchange terms was proposed. But this functional performed significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small average absolute deviation of 2.4 kcal/mol.
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The Calculation of the Vibrational Frequencies of Crystalline Compounds and Its Implementation in the CRYSTAL Code
Fabien Pascale,Claudio M. Zicovich-Wilson,F. López Gejo,Bartolomeo Civalleri,Roberto Orlando,Roberto Dovesi +5 more
TL;DR: The problem of numerical accuracy in the calculation of vibrational frequencies of crystalline compounds from the hessian matrix is discussed with reference to α‐quartz (SiO2) as a case study and to the specific implementation in the CRYSTAL code.
Journal ArticleDOI
Full piezoelectric tensors of wurtzite and zinc blende ZnO and ZnS by first-principles calculations
TL;DR: In this paper, the complete piezoelectric tensors of both the wurtzite and zinc blende polymorphs of ZnO and ZnS have been computed by ab initio periodic linear combination of atomic orbitals (LCAO) methods, based mainly on the Hartree-Fock Hamiltonian, with an all-electron Gaussian-type basis set.
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Exact-exchange Hartree–Fock calculations for periodic systems. I. Illustration of the method†
Cesare Pisani,Roberto Dovesi +1 more
TL;DR: In this article, the Coulomb electron-electron interactions are subdivided into terms corresponding to intersecting or nonintersecting charge distributions; the latter are grouped into shell contributions and the interaction is evaluated by multipolar expansions; the exchange interaction may be evaluated with great precision by retaining a relatively small number of twoelectron integrals according to a truncation criterion which fully preserves its nonlocal character.
Journal ArticleDOI
Local-MP2 electron correlation method for nonconducting crystals.
Cesare Pisani,M. Busso,G. Capecchi,Silvia Casassa,R. Dovesi,Lorenzo Maschio,Claudio M. Zicovich-Wilson,Martin Schütz +7 more
TL;DR: Exploitation of point group symmetry is shown to be more important and useful than in the molecular case in the periodic local correlation case, and the computational strategy adopted and preliminary results concerning five semiconductors with tetrahedral structure are presented and discussed.