Zhen Jiang

Zhen Jiang

Postdoc, NU

Completed Projects

Project: Generalized Kohn–Sham based Energy decomposition analysis (GKS-EDA)

A new energy decomposition analysis scheme based on the generalized Kohn–Sham (GKS) and the localized molecular orbital energy decomposition analysis (LMO-EDA) scheme, named GKS-EDA, is proposed. The GKS-EDA scheme has a wide range of DFT functional adaptability. In the GKS-EDA scheme, the exchange, repulsion, and polarization terms are determined by DFT orbitals; the correlation term is defined as the difference of the GKS correlation energy from monomers to supermolecule. The scheme can perform analysis both in the gas and in the condensed phases with most of the popular DFT functionals, including LDA, GGA, meta-GGA, hybrid GGA/meta-GGA, double hybrid, range-separated (long-range correction), and dispersion correction. By the GKS-EDA scheme, the DFT functionals assessment for hydrogen bonding, vdW interaction, symmetric radical cation, charge-transfer, and metal–ligand interaction is performed.
Installed Software Package: Gamess. (Tutorials)

Publications:

  1. Peifeng Su, Zhen Jiang, Zuochang Chen, and Wei Wu J. Phys. Chem. A 118 (13), 2531–2542 (2014) [DOI]

  2. Zhen Tang, Zhen Jiang, Hongjiang Chen, Peifeng Su, and Wei Wu J. Chem. Phys. 151 (24), 244106 (2019) [DOI]


Project: Thin Film Growth Techniques

A new growth and stabilization approach named stromataxy is developed for both epitaxial and non-epitaxial growth of metastable P63cm phase ScFeO3 thin film on various substrates. It is a method based on controlling the structure during the initial stages of material growth to dictate phase formation. I performed ab initio simulations to show the mechanisms and thermodynamic performance for the layer-by-layer P63cm phase ScFeO3 growth on sapphire substrate. The stromataxy is promising as a viable option for accessing polymorphs that are close in energy, that are difficult to differentiate by strain, or that lack a well epitaxially matched substrate.

Publications:

  1. Lauren M Garten#, Zhen Jiang#, Hanjong Paik, John D Perkins, Arvin Kakekhani, Ruixiang Fei, Don J Werder, Megan E Holtz, David S Ginley, Andrew M. Rappe, Darrell G Schlom, Margo L Staruch Chem. Mater. 33(18), 7423-7431 (2021) (#: equal contribution) [DOI]


Project: Ferroelectic Materials

We designed the heterostructures of Ni/HfO2 to study the magnetoelectric effect at the HfO2-based ferroelectric-ferromagnetic interface. In addition, we proposed new concept to design high-performance FTJs based on LaNiO3/PbTiO3/LaAlO3/LaNiO3 ferroelectric tunnel junctions (FTJs). The proposed design suggests a new direction for creating FTJs with a stable and reversible ferroelectric polarization, a sizable tunneling electroresistance effect, and a low-resistance-area product, as required for memory applications.

Publications:

  1. Qiong Yang, Lingling Tao, Yichun Zhou, Ming Li, Zhen Jiang, Evgeny Y. Tsymbal, and Vitaly Alexandrov Nano. Lett. 19, 7385–7393 (2019) [DOI]

  2. Qiong Yang, Lingling Tao, Zhen Jiang, Yichun Zhou, Evgeny Y. Tsymbal, and Vitaly Alexandrov Phys. Rev. Applied 12, 024044–024050 (2019) [DOI]


Other Projects: …