Gian-marco Rignanese | UCLouvain (University of Louvain) (original) (raw)

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Papers by Gian-marco Rignanese

Research paper thumbnail of Are Protons Involve in the Fading Capacity in Li Ion Aqueous Batteries? Shedding Light By Means of First Principle Computations

Research paper thumbnail of Li diffusion in Si and LiSi: Nuclear quantum effects and anharmonicity

The Journal of Chemical Physics

Research paper thumbnail of Reproducibility in G0W0 calculations for solids

Computer Physics Communications

Research paper thumbnail of Photorealistic modelling of metals from first principles

npj Computational Materials

The colours of metals have attracted the attention of humanity since ancient times, and coloured ... more The colours of metals have attracted the attention of humanity since ancient times, and coloured metals, in particular gold compounds, have been employed for tools and objects symbolizing the aesthetics of power. In this work, we develop a comprehensive framework to obtain the reflectivity and colour of metals, and show that the trends in optical properties and the colours can be predicted by straightforward first-principles techniques based on standard approximations. We apply this to predict reflectivity and colour of several elemental metals and of different types of metallic compounds (intermetallics, solid solutions and heterogeneous alloys), considering mainly binary alloys based on noble metals. We validate the numerical approach through an extensive comparison with experimental data and the photorealistic rendering of known coloured metals.

Research paper thumbnail of The Abinitproject: Impact, environment and recent developments

Computer Physics Communications

Research paper thumbnail of Effect of Cd on cation redistribution and order-disorder transition in Cu2(Zn,Cd)SnS4

Journal of Materials Chemistry A

Cation substitution has been extensively used to improve the fundamental optoelectronic propertie... more Cation substitution has been extensively used to improve the fundamental optoelectronic properties and the photovoltaic performance of kesterite solar cells, and some of the most promising results have been obtained...

Research paper thumbnail of The Limited Predictive Power of the Pauling Rules

The Pauling rules have served to analyze and rationalize crystal structures for decades. So far, ... more The Pauling rules have served to analyze and rationalize crystal structures for decades. So far, there is no statistical answer on how these five rules perform. Here, we show the analysis of all five Pauling rules based on the geometrical data of around 5000 oxides. To do this, we determined the coordination environments of all 5000 oxides and compared our geometrical analysis to the prediction of the Pauling rules. We arrived at the conclusion that the Pauling rules - especially the electrostatic valence principle - perform poorly for most of the oxides: only 13% of all oxides simultaneously satisfy rules from two to five. To arrive at such an intuitive understanding of the stability of crystals that Pauling’s rules gave shortly after their development again, we should develop new and improved rules.

Research paper thumbnail of High-throughput computational discovery of In2Mn2O7 as a high Curie temperature ferromagnetic semiconductor for spintronics

npj Computational Materials

Research paper thumbnail of Convergence and pitfalls of density functional perturbation theory phonons calculations from a high-throughput perspective

Computational Materials Science

Research paper thumbnail of Transparent conducting materials discovery using high-throughput computing

npj Computational Materials

Research paper thumbnail of Metal phosphides as potential thermoelectric materials

Journal of Materials Chemistry C

Metal phosphides are predicted to have high thermoelectric performance due to enhanced electronic... more Metal phosphides are predicted to have high thermoelectric performance due to enhanced electronic band structures and low thermal conductivities.

Research paper thumbnail of Origins of Ultralow Thermal Conductivity in 1-2-1-4 Quaternary Selenides

Journal of Materials Chemistry A

Engineering the thermal properties in solids is important for both fundamental physics (e.g., ele... more Engineering the thermal properties in solids is important for both fundamental physics (e.g., electric and phonon transport) and device applications (e.g., thermal insulating coating, thermoelectrics). In this paper, we report...

Research paper thumbnail of Nonempirical dielectric-dependent hybrid functional with range separation for semiconductors and insulators

Physical Review Materials

Research paper thumbnail of Tuning Optical Properties of Dibenzochrysenes by Functionalization: A Many-Body Perturbation Theory Study

The Journal of Physical Chemistry C

Research paper thumbnail of An Unlikely Route to Low Lattice Thermal Conductivity: Small Atoms in a Simple Layered Structure

Research paper thumbnail of High-throughput density-functional perturbation theory phonons for inorganic materials

Scientific data, 2018

The knowledge of the vibrational properties of a material is of key importance to understand phys... more The knowledge of the vibrational properties of a material is of key importance to understand physical phenomena such as thermal conductivity, superconductivity, and ferroelectricity among others. However, detailed experimental phonon spectra are available only for a limited number of materials, which hinders the large-scale analysis of vibrational properties and their derived quantities. In this work, we perform ab initio calculations of the full phonon dispersion and vibrational density of states for 1521 semiconductor compounds in the harmonic approximation based on density functional perturbation theory. The data is collected along with derived dielectric and thermodynamic properties. We present the procedure used to obtain the results, the details of the provided database and a validation based on the comparison with experimental data.

Research paper thumbnail of Van der Waals Interactions and Anharmonicity in the Lattice Vibrations, Dielectric Constants, Effective Charges, and Infrared Spectra of the Organic–Inorganic Halide Perovskite CH3NH3PbI3

The Journal of Physical Chemistry C

Research paper thumbnail of An ab initio electronic transport database for inorganic materials

Scientific data, Jul 4, 2017

Electronic transport in materials is governed by a series of tensorial properties such as conduct... more Electronic transport in materials is governed by a series of tensorial properties such as conductivity, Seebeck coefficient, and effective mass. These quantities are paramount to the understanding of materials in many fields from thermoelectrics to electronics and photovoltaics. Transport properties can be calculated from a material's band structure using the Boltzmann transport theory framework. We present here the largest computational database of electronic transport properties based on a large set of 48,000 materials originating from the Materials Project database. Our results were obtained through the interpolation approach developed in the BoltzTraP software, assuming a constant relaxation time. We present the workflow to generate the data, the data validation procedure, and the database structure. Our aim is to target the large community of scientists developing materials selection strategies and performing studies involving transport properties.

Research paper thumbnail of Structural design principles for low hole effective mass s-orbital-based p-type oxides

J. Mater. Chem. C, 2017

We demonstrate through first principles computations how the metal–oxygen–metal angle directly dr... more We demonstrate through first principles computations how the metal–oxygen–metal angle directly drives the hole effective mass (thus the carrier mobility) in p-type s-orbital-based oxides.

Research paper thumbnail of A computational assessment of the electronic, thermoelectric, and defect properties of bournonite (CuPbSbS3) and related substitutions

Physical chemistry chemical physics : PCCP, Jan 17, 2017

Bournonite (CuPbSbS3) is an earth-abundant mineral with potential thermoelectric applications. Th... more Bournonite (CuPbSbS3) is an earth-abundant mineral with potential thermoelectric applications. This material has a complex crystal structure (space group Pmn21 #31) and has previously been measured to exhibit a very low thermal conductivity (κ < 1 W m(-1) K(-1) at T ≥ 300 K). In this study, we employ high-throughput density functional theory calculations to investigate how the properties of the bournonite crystal structure change with elemental substitutions. Specifically, we compute the stability and electronic properties of 320 structures generated via substitutions {Na-K-Cu-Ag}{Si-Ge-Sn-Pb}{N-P-As-Sb-Bi}{O-S-Se-Te} in the ABCD3 formula. We perform two types of transport calculations: the BoltzTraP model, which has been extensively tested, and a newer AMSET model that we have developed and which incorporates scattering effects. We discuss the differences in the model results, finding qualitative agreement except in the case of degenerate bands. Based on our calculations, we ide...

Research paper thumbnail of Are Protons Involve in the Fading Capacity in Li Ion Aqueous Batteries? Shedding Light By Means of First Principle Computations

Research paper thumbnail of Li diffusion in Si and LiSi: Nuclear quantum effects and anharmonicity

The Journal of Chemical Physics

Research paper thumbnail of Reproducibility in G0W0 calculations for solids

Computer Physics Communications

Research paper thumbnail of Photorealistic modelling of metals from first principles

npj Computational Materials

The colours of metals have attracted the attention of humanity since ancient times, and coloured ... more The colours of metals have attracted the attention of humanity since ancient times, and coloured metals, in particular gold compounds, have been employed for tools and objects symbolizing the aesthetics of power. In this work, we develop a comprehensive framework to obtain the reflectivity and colour of metals, and show that the trends in optical properties and the colours can be predicted by straightforward first-principles techniques based on standard approximations. We apply this to predict reflectivity and colour of several elemental metals and of different types of metallic compounds (intermetallics, solid solutions and heterogeneous alloys), considering mainly binary alloys based on noble metals. We validate the numerical approach through an extensive comparison with experimental data and the photorealistic rendering of known coloured metals.

Research paper thumbnail of The Abinitproject: Impact, environment and recent developments

Computer Physics Communications

Research paper thumbnail of Effect of Cd on cation redistribution and order-disorder transition in Cu2(Zn,Cd)SnS4

Journal of Materials Chemistry A

Cation substitution has been extensively used to improve the fundamental optoelectronic propertie... more Cation substitution has been extensively used to improve the fundamental optoelectronic properties and the photovoltaic performance of kesterite solar cells, and some of the most promising results have been obtained...

Research paper thumbnail of The Limited Predictive Power of the Pauling Rules

The Pauling rules have served to analyze and rationalize crystal structures for decades. So far, ... more The Pauling rules have served to analyze and rationalize crystal structures for decades. So far, there is no statistical answer on how these five rules perform. Here, we show the analysis of all five Pauling rules based on the geometrical data of around 5000 oxides. To do this, we determined the coordination environments of all 5000 oxides and compared our geometrical analysis to the prediction of the Pauling rules. We arrived at the conclusion that the Pauling rules - especially the electrostatic valence principle - perform poorly for most of the oxides: only 13% of all oxides simultaneously satisfy rules from two to five. To arrive at such an intuitive understanding of the stability of crystals that Pauling’s rules gave shortly after their development again, we should develop new and improved rules.

Research paper thumbnail of High-throughput computational discovery of In2Mn2O7 as a high Curie temperature ferromagnetic semiconductor for spintronics

npj Computational Materials

Research paper thumbnail of Convergence and pitfalls of density functional perturbation theory phonons calculations from a high-throughput perspective

Computational Materials Science

Research paper thumbnail of Transparent conducting materials discovery using high-throughput computing

npj Computational Materials

Research paper thumbnail of Metal phosphides as potential thermoelectric materials

Journal of Materials Chemistry C

Metal phosphides are predicted to have high thermoelectric performance due to enhanced electronic... more Metal phosphides are predicted to have high thermoelectric performance due to enhanced electronic band structures and low thermal conductivities.

Research paper thumbnail of Origins of Ultralow Thermal Conductivity in 1-2-1-4 Quaternary Selenides

Journal of Materials Chemistry A

Engineering the thermal properties in solids is important for both fundamental physics (e.g., ele... more Engineering the thermal properties in solids is important for both fundamental physics (e.g., electric and phonon transport) and device applications (e.g., thermal insulating coating, thermoelectrics). In this paper, we report...

Research paper thumbnail of Nonempirical dielectric-dependent hybrid functional with range separation for semiconductors and insulators

Physical Review Materials

Research paper thumbnail of Tuning Optical Properties of Dibenzochrysenes by Functionalization: A Many-Body Perturbation Theory Study

The Journal of Physical Chemistry C

Research paper thumbnail of An Unlikely Route to Low Lattice Thermal Conductivity: Small Atoms in a Simple Layered Structure

Research paper thumbnail of High-throughput density-functional perturbation theory phonons for inorganic materials

Scientific data, 2018

The knowledge of the vibrational properties of a material is of key importance to understand phys... more The knowledge of the vibrational properties of a material is of key importance to understand physical phenomena such as thermal conductivity, superconductivity, and ferroelectricity among others. However, detailed experimental phonon spectra are available only for a limited number of materials, which hinders the large-scale analysis of vibrational properties and their derived quantities. In this work, we perform ab initio calculations of the full phonon dispersion and vibrational density of states for 1521 semiconductor compounds in the harmonic approximation based on density functional perturbation theory. The data is collected along with derived dielectric and thermodynamic properties. We present the procedure used to obtain the results, the details of the provided database and a validation based on the comparison with experimental data.

Research paper thumbnail of Van der Waals Interactions and Anharmonicity in the Lattice Vibrations, Dielectric Constants, Effective Charges, and Infrared Spectra of the Organic–Inorganic Halide Perovskite CH3NH3PbI3

The Journal of Physical Chemistry C

Research paper thumbnail of An ab initio electronic transport database for inorganic materials

Scientific data, Jul 4, 2017

Electronic transport in materials is governed by a series of tensorial properties such as conduct... more Electronic transport in materials is governed by a series of tensorial properties such as conductivity, Seebeck coefficient, and effective mass. These quantities are paramount to the understanding of materials in many fields from thermoelectrics to electronics and photovoltaics. Transport properties can be calculated from a material's band structure using the Boltzmann transport theory framework. We present here the largest computational database of electronic transport properties based on a large set of 48,000 materials originating from the Materials Project database. Our results were obtained through the interpolation approach developed in the BoltzTraP software, assuming a constant relaxation time. We present the workflow to generate the data, the data validation procedure, and the database structure. Our aim is to target the large community of scientists developing materials selection strategies and performing studies involving transport properties.

Research paper thumbnail of Structural design principles for low hole effective mass s-orbital-based p-type oxides

J. Mater. Chem. C, 2017

We demonstrate through first principles computations how the metal–oxygen–metal angle directly dr... more We demonstrate through first principles computations how the metal–oxygen–metal angle directly drives the hole effective mass (thus the carrier mobility) in p-type s-orbital-based oxides.

Research paper thumbnail of A computational assessment of the electronic, thermoelectric, and defect properties of bournonite (CuPbSbS3) and related substitutions

Physical chemistry chemical physics : PCCP, Jan 17, 2017

Bournonite (CuPbSbS3) is an earth-abundant mineral with potential thermoelectric applications. Th... more Bournonite (CuPbSbS3) is an earth-abundant mineral with potential thermoelectric applications. This material has a complex crystal structure (space group Pmn21 #31) and has previously been measured to exhibit a very low thermal conductivity (κ < 1 W m(-1) K(-1) at T ≥ 300 K). In this study, we employ high-throughput density functional theory calculations to investigate how the properties of the bournonite crystal structure change with elemental substitutions. Specifically, we compute the stability and electronic properties of 320 structures generated via substitutions {Na-K-Cu-Ag}{Si-Ge-Sn-Pb}{N-P-As-Sb-Bi}{O-S-Se-Te} in the ABCD3 formula. We perform two types of transport calculations: the BoltzTraP model, which has been extensively tested, and a newer AMSET model that we have developed and which incorporates scattering effects. We discuss the differences in the model results, finding qualitative agreement except in the case of degenerate bands. Based on our calculations, we ide...