Zobrazeno 1 - 10
of 47 265
pro vyhledávání: '"First-principles Calculation"'
The quest for topological superconductors triggers revived interests in resolving non-s-wave pairing channels mediated by phonons. While density functional theory and denstify functional perturbtaion theory have established a powerful framework to ca
Externí odkaz:
http://arxiv.org/abs/2411.12991
Despite increasing demands for the thermodynamic data of liquids in a wide range of science and engineering fields, there is a still a considerable lack of reliable data over a wide range of temperature ($T$) and pressure conditions. The most signifi
Externí odkaz:
http://arxiv.org/abs/2411.10930
Publikováno v:
Journal of Atomic & Molecular Physics (1000-0364). Feb2025, Vol. 42 Issue 1, p016008-1-016008-9. 9p.
Publikováno v:
Journal of Atomic & Molecular Physics (1000-0364). Aug2024, Vol. 41 Issue 4, p1-8. 8p.
Autor:
Sewell, Kevin, Murphy-Armando, Felipe
We use first-principles electronic-structure theory to determine the intra- and inter-valley electron-alloy scattering parameters in n-type GeSn alloys. These parameters are used to determine the alloy scattering contributions to the n-type electron
Externí odkaz:
http://arxiv.org/abs/2410.14478
We perform first-principles electron-phonon calculations to evaluate the superconducting transition temperature $T_c$ for ternary superhard metals B$_2$C$_3$N and B$_4$C$_5$N$_3$. These materials are predicted to exhibit a wide distribution of electr
Externí odkaz:
http://arxiv.org/abs/2410.02104
Autor:
Xin Pei, Meini Yuan, Pengfei Zhou, Wei Yang, Yang Wang, Lezhang Yin, Xiaosheng Zhou, Xingquan Shen
Publikováno v:
Journal of Materials Research and Technology, Vol 33, Iss , Pp 9926-9939 (2024)
Using first principles, a systematic investigation of interface bonding nature and tensile behaviour of Ti2AlC(0001)/TiC(111) interface has been carried out at the atomic scale. The results show that Ti(Al)-on-top-C2 has the largest work of adhesion
Externí odkaz:
https://doaj.org/article/66159f93f0d0494b8b6683f4a3faf27f
Bulk photovoltaic effect in noncentrosymmetric materials is a fundamental and significant property that holds potential for high-efficiency energy harvesting, such as photoelectric application and photocatalysis. Here, based on first principles calcu
Externí odkaz:
http://arxiv.org/abs/2405.04132
Publikováno v:
J. Phys. Soc. Jpn 93(2024)123704
Electronic properties of molecular conductors exhibiting antiferromagnetic (AFM) spin order and charge order (CO) owing to electron correlation are studied using first-principles density functional theory calculations. We investigate two systems, a q
Externí odkaz:
http://arxiv.org/abs/2407.03455
Publikováno v:
Journal of Atomic & Molecular Physics (1000-0364). Aug2024, Vol. 41 Issue 4, p1-8. 8p.