Ab initio quasi-harmonic thermoelasticity, piezoelectricity, and thermoelectricity of polar solids at finite temperature and pressure: Application to wurtzite ZnO
Fuente:
arXiv
Saved in:
| Main Authors: | Gong, Xuejun, Corso, Andrea Dal |
|---|---|
| Format: | Preprint |
| Published: |
2026
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
Ab initio quasi-harmonic thermoelasticity of molybdenum at high temperature and pressure
by: Gong, Xuejun, et al.
Published: (2024)
by: Gong, Xuejun, et al.
Published: (2024)
High pressure and temperature thermoelasticity of hcp osmium from ab initio quasi-harmonic theory
by: Gong, Xuejun, et al.
Published: (2025)
by: Gong, Xuejun, et al.
Published: (2025)
High temperature and pressure thermoelasticity of hcp metals from ab initio quasi-harmonic free energy calculations: the beryllium case
by: Gong, Xuejun, et al.
Published: (2024)
by: Gong, Xuejun, et al.
Published: (2024)
Ab initio thermodynamic properties of Iridium: A high-pressure and high-temperature study
by: Thakur, Balaram, et al.
Published: (2024)
by: Thakur, Balaram, et al.
Published: (2024)
Scalar and fully relativistic pressure and temperature-dependent ab-initio thermodynamics study of simple cubic polonium
by: Thakur, Balaram, et al.
Published: (2026)
by: Thakur, Balaram, et al.
Published: (2026)
An alternative GPU acceleration for a pseudopotential plane-waves density functional theory code with applications to metallic systems
by: Gong, Xuejun, et al.
Published: (2024)
by: Gong, Xuejun, et al.
Published: (2024)
Thermodynamic properties of fcc lead: A scalar and fully relativistic first principle study
by: Thakur, Balaram, et al.
Published: (2025)
by: Thakur, Balaram, et al.
Published: (2025)
Ab initio elasticity at finite temperature and stress in ferroelectrics
by: Mathis, Mark A., et al.
Published: (2024)
by: Mathis, Mark A., et al.
Published: (2024)
Ab initio calculations of the thermoelectric figure of merit, within the relaxation time approximation
by: Chaput, Laurent, et al.
Published: (2025)
by: Chaput, Laurent, et al.
Published: (2025)
Sustainable wafer-scale integration of epitaxial ZnO on silicon for piezoelectric devices
by: Sanchez-Fuentes, D., et al.
Published: (2025)
by: Sanchez-Fuentes, D., et al.
Published: (2025)
Ab initio Phase Diagram of Ta2O5
by: Gong, Yan, et al.
Published: (2026)
by: Gong, Yan, et al.
Published: (2026)
Effect of hydrostatic pressure and alloying on thermoelectric properties of van der Waals solid KMgSb: An \textit{ab-initio} study
by: Chaudhary, Vikrant, et al.
Published: (2023)
by: Chaudhary, Vikrant, et al.
Published: (2023)
Ab initio thermodynamics of liquid and solid water
by: Cheng, Bingqing, et al.
Published: (2018)
by: Cheng, Bingqing, et al.
Published: (2018)
High quality epitaxial piezoelectric and ferroelectric wurtzite Al$_{1-x}$Sc$_x$N thin films
by: Zeng, Yang, et al.
Published: (2024)
by: Zeng, Yang, et al.
Published: (2024)
Ferroelectricity in antiferromagnetic wurtzite nitrides
by: Baksa, Steven M., et al.
Published: (2025)
by: Baksa, Steven M., et al.
Published: (2025)
On the material genome of wurtzite ferroelectrics
by: Zhou, Zijian, et al.
Published: (2024)
by: Zhou, Zijian, et al.
Published: (2024)
Ab initio study of mechanical and functional properties of novel CaZnC and CaZnSi half-Heusler materials
by: Kamlesh, P. K., et al.
Published: (2025)
by: Kamlesh, P. K., et al.
Published: (2025)
Ab initio modeling of superconducting alloys
by: Ferreira, Pedro N., et al.
Published: (2024)
by: Ferreira, Pedro N., et al.
Published: (2024)
Strain fluctuations unlock ferroelectricity in wurtzites
by: Baksa, Steven M., et al.
Published: (2023)
by: Baksa, Steven M., et al.
Published: (2023)
Ab-initio study of the beta Fe2O3 phase
by: Mishra, Priyanka, et al.
Published: (2024)
by: Mishra, Priyanka, et al.
Published: (2024)
Ab-initio heat transport in defect-laden quasi-1D systems from a symmetry-adapted perspective
by: Cen, Yu-Jie, et al.
Published: (2025)
by: Cen, Yu-Jie, et al.
Published: (2025)
Ab initio study of carrier mobility in Bi$_2$O$_2$Se
by: Yuan, Yubo, et al.
Published: (2026)
by: Yuan, Yubo, et al.
Published: (2026)
Ab initio theory of the non-resonant Raman effect in crystals at finite temperature in comparison to experiment: The examples of GaN and BaZrS3
by: Knoop, Florian, et al.
Published: (2024)
by: Knoop, Florian, et al.
Published: (2024)
Ab initio surface chemistry with chemical accuracy
by: Ye, Hong-Zhou, et al.
Published: (2023)
by: Ye, Hong-Zhou, et al.
Published: (2023)
Ab-initio superfluid weight and superconducting penetration depth
by: Hiorth, Kaja H., et al.
Published: (2026)
by: Hiorth, Kaja H., et al.
Published: (2026)
Ab initio electronic conductivity of Fe-bearing post-perovskite
by: Peng, Yihang, et al.
Published: (2026)
by: Peng, Yihang, et al.
Published: (2026)
Ab initio constraints on silica melting to 500 GPa
by: Geng, Ming, et al.
Published: (2023)
by: Geng, Ming, et al.
Published: (2023)
Ab-initio study of quantum oscillation in altermagnetic and nonmagnetic phases of RuO$_2$
by: Huang, Yingliang, et al.
Published: (2024)
by: Huang, Yingliang, et al.
Published: (2024)
Tunable optical emissions of Eu3+ ions enabled by pressure-driven phase transition in ZnO
by: Ianhez-Pereira, C., et al.
Published: (2025)
by: Ianhez-Pereira, C., et al.
Published: (2025)
Ab initio study of flexoelectricity in MXene monolayers
by: Kumar, Shashikant, et al.
Published: (2025)
by: Kumar, Shashikant, et al.
Published: (2025)
Ab initio calculation of the nonequilibrium adsorption energy
by: Lee, Juho, et al.
Published: (2024)
by: Lee, Juho, et al.
Published: (2024)
Ab initio thermal conductivity of Ge$_x$Sn$_{1-x}$O$_2$ alloys
by: Zhang, Xiao, et al.
Published: (2025)
by: Zhang, Xiao, et al.
Published: (2025)
Ab initio modeling of TWIP and TRIP effects in $β$-Ti alloys
by: Holec, David, et al.
Published: (2025)
by: Holec, David, et al.
Published: (2025)
Ab initio Approach to Collective Excitations in Excitonic Insulators
by: Xuan, Fengyuan, et al.
Published: (2025)
by: Xuan, Fengyuan, et al.
Published: (2025)
Ab initio insights on the ultrafast strong-field dynamics of anatase TiO$_2$
by: B, Sruthil Lal S., et al.
Published: (2023)
by: B, Sruthil Lal S., et al.
Published: (2023)
Negative piezoelectricity in quasi-two/one-dimensional ferroelectrics
by: Ding, Ning, et al.
Published: (2024)
by: Ding, Ning, et al.
Published: (2024)
Ab initio evidence for a framework-preserving spin-polarized high-DOS state in D-type carbon schwarzite C136
by: Yashin, Eugene
Published: (2026)
by: Yashin, Eugene
Published: (2026)
Flutter instability in solids and structures, with a view on biomechanics and metamaterials
by: Bigoni, Davide, et al.
Published: (2024)
by: Bigoni, Davide, et al.
Published: (2024)
Regularized Perturbation Theory for Ab initio Solids
by: Chen, Meng-Fu, et al.
Published: (2025)
by: Chen, Meng-Fu, et al.
Published: (2025)
Ab initio investigation of electronic and lattice properties of Fe$_4$(P$_2$O$_7$)$_3$
by: Pastukh, Svitlana, et al.
Published: (2025)
by: Pastukh, Svitlana, et al.
Published: (2025)
Similar Items
-
Ab initio quasi-harmonic thermoelasticity of molybdenum at high temperature and pressure
by: Gong, Xuejun, et al.
Published: (2024) -
High pressure and temperature thermoelasticity of hcp osmium from ab initio quasi-harmonic theory
by: Gong, Xuejun, et al.
Published: (2025) -
High temperature and pressure thermoelasticity of hcp metals from ab initio quasi-harmonic free energy calculations: the beryllium case
by: Gong, Xuejun, et al.
Published: (2024) -
Ab initio thermodynamic properties of Iridium: A high-pressure and high-temperature study
by: Thakur, Balaram, et al.
Published: (2024) -
Scalar and fully relativistic pressure and temperature-dependent ab-initio thermodynamics study of simple cubic polonium
by: Thakur, Balaram, et al.
Published: (2026)