294 citations · 397 across the 8 of their papers we have counts for
8 papers
ALKEMIE Agent: an autonomous platform for computational materials design
Hongfu Huang, Yuzhe Li, Ao Xu +14
Despite the powerful multi-scale modeling methods and high-throughput infrastructures established in the materials community, real material computation workflows remain fragmented…
Hidden ordered compound-layer and its tailoring of the electronic/optical property in Ge2Sb2SexTe5-x alloys
Chenxu Yu, Linggang Zhu, Hanyu Liu +4
Ge2Sb2SexTe5-x (GSST) alloys represent an emerging class of phase-change materials for integrated photonics. However, the microscopic origins underlying their superior performance…
Deep Learning Models for Colloidal Nanocrystal Synthesis
Kai Gu, Yingping Liang, Jiaming Su +7
Colloidal synthesis of nanocrystals usually includes complex chemical reactions and multi-step crystallization processes. Despite the great success in the past 30 years, it remains…
: An unexplored direct band gap 2D semiconductor with ultra-high carrier mobility
Jun-Hui Yuan, Alessandro Cresti, Kan-Hao Xue +7
Two-dimensional materials with a proper band gap and high carrier mobility are urgently desired in the field of nanoelectronics. We propose a novel two-dimensional crystal monolaye…
Insight into the Role of Oxygen in Phase-Change Material GeTe
Linggang Zhu, Zhen Li, Jian Zhou +2
Oxygen is widely used to tune the performance of chalcogenide phase-change materials in the usage of phase-Change random access memory (PCRAM) which is considered as the most promi…
Mechanical properties and electronic structure of the incompressible rhenium carbides and nitrides: A first-principles study
Naihua Miao, Baisheng Sa, Jian Zhou +2
By means of first-principles calculations, the structural stability, mechanical properties and electronic structure of the newly synthesized incompressible Re2C, Re2N, Re3N and an…
Theoretical investigation on the transition metal borides with Ta3B4-type structure: a class of hard and refractory materials
Naihua Miao, Baisheng Sa, Jian Zhou +1
Based on density functional theory, we have systematically studied the structural stability, mechanical properties and chemical bonding of the transition metal borides M3B4 (M=Ti,…
First-principles study of the lattice dynamical properties of strontium ruthenate
Naihua Miao, Nicholas C Bristowe, Bin Xu +2
By means of first-principles calculations, various properties of SrRuO3 are investigated, focusing on its lattice dynamical properties. Despite having a Goldschmidt tolerance facto…