Imagen de Portada

First-principles calculation of higher-order elastic constants from divided differences

Fuente: arXiv

Guardado en:

Detalles Bibliográficos
Autores principales:	Attanayake, Ruvini, Roy, Umesh C., Pandit, Abhiyan, Bongiorno, Angelo
Formato:	Preprint
Publicado:	2025
Materias:	Materials Science Computational Physics
Acceso en línea:	Acceder al recurso
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

Ejemplares similares

First-principles calculation of scattering potentials of Si-Ge and Sn-Ge dimers on Ge(001) surfaces
por: Ono, Tomoya
Publicado: (2012)

Nudged elastic band calculations of stacking and dislocation pathways in diamond
por: Chi, Chunxia, et al.
Publicado: (2025)

Comparative analysis of structural, elastic, electronic, phonon, thermal and optical properties of two $\text{Na}_6\text{Ge}_2\text{Se}_6$ phases from first principles calculations
por: Zhang, Qi, et al.
Publicado: (2024)

Theory of excitonic polarons: From models to first-principles calculations
por: Dai, Zhenbang, et al.
Publicado: (2024)

Large Language Models for Material Property Predictions: elastic constant tensor prediction and materials design
por: Liu, Siyu, et al.
Publicado: (2024)

Wenzhou TE: a first-principles calculated thermoelectric materials database
por: Fang, Ying, et al.
Publicado: (2024)

First principles phase diagram calculation and theoretical investigation of electronic structure properties of $\mathrm{KCuTe_{1-x}Se_{x}}$ for photocathode applications
por: Kar, Arini, et al.
Publicado: (2025)

First-principles Hubbard parameters with automated and reproducible workflows
por: Bastonero, Lorenzo, et al.
Publicado: (2025)

First-principles phonon physics using the Pheasy code
por: Lin, Changpeng, et al.
Publicado: (2025)

First-principles screening of materials with extreme effective masses
por: Błazucki, Szymon, et al.
Publicado: (2025)

Ultrasonic characterization of generally anisotropic elasticity implementing optimal zeroth-order elastic bounds and a wave-fitting approach
por: Cowes, Diego, et al.
Publicado: (2026)

First-principle study of the influence of hydroxyapatite on magnesium surfaces
por: Berg, Anthony Veit, et al.
Publicado: (2026)

Revisiting the configurations of hydrogen impurities in SrTiO3: Insights from first-principles local vibration mode calculations
por: Zenghua, Cai, et al.
Publicado: (2025)

Half-Heusler TiXSn (X=Pd, Pt and Ni): electronic, vibrational, and defect properties from first-principles calculations
por: Lopes, Mateus Corradini, et al.
Publicado: (2023)

First-principles characterization of thermal conductivity in LaPO4-based alloys
por: Pazhedath, Anees, et al.
Publicado: (2023)

First principles calculations of dynamical Born effective charges, quadrupoles and higher order terms from the charge response in large semiconducting and metallic systems
por: Macheda, Francesco, et al.
Publicado: (2024)

Anisotropic temperature-dependent lattice parameters and elastic constants from first principles
por: Rostami, Samare, et al.
Publicado: (2025)

First-principles and tight-binding analysis of thermoelectricity in irradiated WSe$_2$
por: Osuala, Cynthia Ihuoma, et al.
Publicado: (2026)

First-principles studies of oxygen interstitial dopants in RbPbI$_3$ halide for perovskite solar cells
por: Yang, Chongyao, et al.
Publicado: (2023)

Electronic structure of CeCo$_{1-x}$Fe$_x$Ge$_3$ studied by X-ray photoelectron spectroscopy and first-principles calculations
por: Skokowski, P., et al.
Publicado: (2025)

First-principles Investigation of CaV$_2$TeO$_8$: A Multifunctional Heteroanionic Oxychalcogenide for Photocatalytic and Thermoelectric Applications
por: Thamizharasan, G., et al.
Publicado: (2025)

Insights into Polymer Electrolyte Stability and Reaction Pathways: A first-principle calculations study
por: Zhour, Kazem, et al.
Publicado: (2024)

Thermodynamical study of N$_2$ clathrate hydrate from DFT calculations
por: Martin-Gondre, L., et al.
Publicado: (2025)

First-principles calculations of thermal transport at metal/silicon interfaces: evidence of interfacial electron-phonon coupling
por: Féliciano, Michaël De San, et al.
Publicado: (2025)

First-principles calculation of orbital Hall effect by Wannier interpolation: Role of orbital dependence of the anomalous position
por: Go, Dongwook, et al.
Publicado: (2023)

Spatial distribution of local elastic moduli in nanocrystalline metals
por: Krief, Menahem, et al.
Publicado: (2024)

First-principles computational methods for quantum defects in two-dimensional materials: A perspective
por: Seo, Hosung, et al.
Publicado: (2024)

First-principles study of phase stability and magnetic properties of B2 AlCr, AlMn, AlFe, AlCo and AlNi aluminides
por: Aihemaiti, Haireguli, et al.
Publicado: (2025)

Projector-based efficient estimation of force constants
por: Seko, Atsuto, et al.
Publicado: (2024)

Polarons from first principles
por: Dai, Zhenbang, et al.
Publicado: (2025)

First-principles calculations of the electronic and optical properties of penta-graphene monolayer: study of many-body effects
por: Minaie, Babak, et al.
Publicado: (2024)

How reproducible are first-principles simulations of liquid water?
por: ONeill, Niamh, et al.
Publicado: (2026)

Revisiting first-principles thermodynamics by quasiharmonic approach: Application to study thermal expansion of additively-manufactured Inconel 625
por: Shang, Shun-Li, et al.
Publicado: (2024)

The CP-PAW code package for first-principles calculations from a user's perspective
por: Blöchl, Peter E., et al.
Publicado: (2026)

First-principles investigation of Rb$_{2}$CaH$_{4}$ and Cs-doped Rb$_{2}$CaH$_{4}$: unveiling their potential for hydrogen storage through mechanical and optoelectronic properties
por: Azam, Sikander, et al.
Publicado: (2025)

Improved self-energy correction method for accurate and efficient band structure calculation
por: Xue, Kan-Hao, et al.
Publicado: (2017)

Excitonic polarons and self-trapped excitons from first-principles exciton-phonon couplings
por: Dai, Zhenbang, et al.
Publicado: (2024)

Cosserat micropolar and couple-stress elasticity models of flexomagnetism at finite deformations
por: Sky, Adam, et al.
Publicado: (2025)

First-principles design of excitonic insulators: A review
por: Qu, H. W., et al.
Publicado: (2025)

T-MSD: An improved method for ionic diffusion coefficient calculation from molecular dynamics
por: Gao, Yuxiang, et al.
Publicado: (2025)