Interrelation of work function and surface stability: the case of BaAl4
M. A. Uijttewaal, G. A. de Wijs, R. A. de Groot, R. Coehoorn, V. van Elsbergen, C. H. L. Weijtens
Abstract
The relationship between the work function (Phi) and the surface stability of compounds is, to our knowledge, unknown, but very important for applications such as organic light-emitting diodes. This relation is studied using first-principles calculations on various surfaces of BaAl4. The most stable surface [Ba terminated (001)] has the lowest Phi (1.95 eV), which is lower than that of any elemental metal including Ba. Adding barium to this surface neither increases its stability nor lowers its work function. BaAl4 is also strongly bound. These results run counter to the common perception that stability and a low Phi are incompatible. Furthermore, a large anisotropy and a stable low-work-function surface are predicted for intermetallic compounds with polar surfaces.
Create a lesson
Related papers
Discovering like a scientist: Literature-informed dimensionless learning for physical closure of data-driven equations
Hao Xu, Tianhao Wu, Dongxiao Zhang
Identifying the Shear Piezoelectric Coefficient using Physics-Informed Neural Networks under Exact Boundary and Initial Constraints
Suhas Suresh Bharadwaj
Fracture-Bench: A Controlled Benchmark Suite for Machine Learning Surrogates in Phase-Field Fracture Mechanics
Meenu Krishnan U., Maryam Hakimzadeh, Indrashish Saha et al.
Noise-resilient collective order through temporal memory in self-propelled particles
Mihir Durve, Sauro Succi, Antonio Celani
Site-orbit masked twin-branch Transformer for symmetry-constrained crystal generation
Junchi Liu, Haoran Si, Luo Yan et al.
Maximal correlation and optimal transformations of probability distributions in tensor-train format: a variational algorithm
Kayo Kinjo, Jun Ohkubo