Image de couverture de livre

Scalar and fully relativistic pressure and temperature-dependent ab-initio thermodynamics study of simple cubic polonium

Fuente: arXiv

Enregistré dans:

Détails bibliographiques
Auteurs principaux:	Thakur, Balaram, Gong, Xuejun, Corso, Andrea Dal
Format:	Preprint
Publié:	2026
Sujets:	Materials Science
Accès en ligne:	Acceder al recurso
Tags:	Ajouter un tag Pas de tags, Soyez le premier à ajouter un tag!

Documents similaires

Ab initio thermodynamic properties of Iridium: A high-pressure and high-temperature study
par: Thakur, Balaram, et autres
Publié: (2024)

Thermodynamic properties of fcc lead: A scalar and fully relativistic first principle study
par: Thakur, Balaram, et autres
Publié: (2025)

High pressure and temperature thermoelasticity of hcp osmium from ab initio quasi-harmonic theory
par: Gong, Xuejun, et autres
Publié: (2025)

High temperature and pressure thermoelasticity of hcp metals from ab initio quasi-harmonic free energy calculations: the beryllium case
par: Gong, Xuejun, et autres
Publié: (2024)

Ab initio quasi-harmonic thermoelasticity of molybdenum at high temperature and pressure
par: Gong, Xuejun, et autres
Publié: (2024)

Ab initio quasi-harmonic thermoelasticity, piezoelectricity, and thermoelectricity of polar solids at finite temperature and pressure: Application to wurtzite ZnO
par: Gong, Xuejun, et autres
Publié: (2026)

An alternative GPU acceleration for a pseudopotential plane-waves density functional theory code with applications to metallic systems
par: Gong, Xuejun, et autres
Publié: (2024)

Reciprocal space temperature-dependent phonons method from ab-initio dynamics
par: Garba, Ibrahim Buba, et autres
Publié: (2023)

Composition-dependent ultrafast luminescence in Cu-Ni alloys: Combined experimental and ab initio study
par: Suemoto, Tohru, et autres
Publié: (2025)

Temperature dependence of electronic conductivity from ab initio thermal simulation
par: Hussein, Ridwan, et autres
Publié: (2026)

A fully ab initio approach to inelastic atom-surface scattering
par: Kelley, Michelle M., et autres
Publié: (2023)

An extended ab initio theory of the V$_{\text{B}}^-$ center in hBN: excited states, Jahn-Teller distortion, and pressure dependence
par: Benedek, Zsolt, et autres
Publié: (2026)

New opportunities for high pressure hydrogen achieved by fullerane vibrating modes: an ab initio study
par: Gebac, Leonard Constantin, et autres
Publié: (2025)

Effect of hydrostatic pressure and alloying on thermoelectric properties of van der Waals solid KMgSb: An \textit{ab-initio} study
par: Chaudhary, Vikrant, et autres
Publié: (2023)

Environment-dependent tight-binding models from ab initio pseudo-atomic orbital Hamiltonians
par: Nardelli, Marco Buongiorno
Publié: (2026)

Spin-split collinear antiferromagnets: a large-scale ab-initio study
par: Guo, Yaqian, et autres
Publié: (2022)

Coexistent topological and chiral phonons in chiral RhGe: An ab initio study
par: Reddy, P. V. Sreenivasa, et autres
Publié: (2024)

Efficient GW calculations for metals from an accurate ab initio polarizability
par: Sesti, Giacomo, et autres
Publié: (2025)

Conductive metal oxide and hafnium oxide bilayer ReRAM: an ab initio study
par: Honet, Antoine, et autres
Publié: (2024)

Hydrogen modes in KH$_2$PO$_4$ under pressure from ab initio calculation and inelastic neutron scattering
par: Abalmasov, V. A., et autres
Publié: (2025)

High-pressure II-III phase transition in solid hydrogen: Insights from state-of-the-art ab initio calculations
par: Hellgren, Maria, et autres
Publié: (2022)

An ab initio dataset of size-dependent effective thermal conductivity for advanced technology transistors
par: Xie, Han, et autres
Publié: (2025)

Pressure dependent ab initio study of the physical properties of hexagonal BeB2C: a possible high-Tc superconductor
par: Ali, Ruman, et autres
Publié: (2025)

Trillion-atom molecular dynamics simulations with ab initio accuracy
par: Suo, Pengfei, et autres
Publié: (2026)

Nanograined half-Heusler semiconductors as advanced thermoelectrics: an ab-initio high-throughput statistical study
par: Carrete, Jesús, et autres
Publié: (2014)

Low temperature conductivity of BaFe$_{0.5}$Nb$_{0.5}$O$_3$ double perovskite structure ceramics
par: Khopkar, Vijay, et autres
Publié: (2024)

Temperature dependence of the Gibbs energies of formation of point defects in B2 MoTa from ab initio calculations
par: Xu, Xiang, et autres
Publié: (2026)

Optical properties of emeraldine salt polymers from ab initio calculations: comparison with recent experimental data
par: Colle, Renato, et autres
Publié: (2025)

Bulk photovoltaic effect in ferroelectric and antiferroelectric phases of antimony sulphoiodide investigated by means of ab-initio simulations
par: Cuono, Giuseppe, et autres
Publié: (2024)

Machine-Learning-enabled ab initio study of quantum phase transitions in SrTiO$_3$
par: Schmidt, Jonathan, et autres
Publié: (2025)

Hydrogen diffusion in ceria: solid state NMR, combined scattering and spectroscopic studies, and ab initio calculations
par: Zhu, Zhichao, et autres
Publié: (2025)

A high-throughput ab initio study of elemental segregation and cohesion at ferritic-iron grain boundaries
par: Mai, Han Lin, et autres
Publié: (2025)

Realization of strain induced multiple topological phases in Cu$_2$SnS$_3$: An $ab$-$initio$ study
par: Pandey, Prakash, et autres
Publié: (2025)

Effective Atom Theory: Gradient-Driven ab initio Materials Design
par: Tahmassebpur, Justin, et autres
Publié: (2025)

Atomistic understanding of hydrogen coverage on RuO2(110) surface under electrochemical conditions from ab initio statistical thermodynamics
par: Zhang, Lei, et autres
Publié: (2024)

Many-body $GW$ calculations with very large scale polarizable environments made affordable: a fully ab initio QM/QM approach
par: Amblard, David, et autres
Publié: (2023)

Nano-size nature of the $α$-FAPbI$_3$ by means of large-scale ab initio simulations
par: Carnevali, Virginia, et autres
Publié: (2024)

Combined ab initio and experimental study of phosphorus-based anti-wear additives interacting with iron and iron oxide
par: Benini, Francesca, et autres
Publié: (2025)

Atomic-scale study on core-shell Cu precipitation in steels: atom probe tomography and ab initio calculations
par: Shen, Xiao, et autres
Publié: (2024)

Electronic correlations arising from anti-Stoner spin excitations: an ab initio study of itinerant ferro- and antiferromagnet
par: Paischer, S., et autres
Publié: (2024)