Chengcheng Xiao

Imperial College London Email: cx219@ic.ac.uk
Department of Materials Github: @Chengcheng_Xiao
London, United Kingdom Linkedin: Chengcheng Xiao

Summary

I am a postdoctoral research associate at Imperial College London. My research focuses on developing new methods, particularly density functional theory, for the accurate and efficient simulation of materials. I apply these methods to investigate the properties of various materials, including ferroic materials, hydrogen storage materials, superconductors, and topological materials that are of interest to both the scientific community and industry.

Education

Ph.D., Materials Science and Engineering

2019 - 2023 Imperial College London, United Kingdom

  • Thesis: Theory and Discovery of Electride Materials
  • Funded by China Scholarship Council - Imperial Scholarship

M.Sc., Materials Science and Engineering

2016 - 2019 Zhejiang University, China

  • Thesis: Novel Two-dimensional Ferroelectric Materials: A First Principle Study

B.Sc., Materials Physics

2012 - 2016 Lanzhou University, China

  • Thesis: Electronic structure of Layered Tin Monoxide: A First-principle study

Experience

Postdoctoral Research Associate

2023 - Present Imperial College London

  • Develop efficient Brillouin zone sampling in Fortran based linear scaling DFT code - ONETEP. Extending the operability of the code to systems such as interfaces, defects, and surfaces.

Research Associate

2018 Hongkong Polytechnic University

  • Develop Python based package Wannier Orbital Overlap Population (WOOPs) that performs detailed analysis of chemical bonding in solids.

Teaching Assistant

Deliver tutorials and mark assignments for the following courses:

  • 2020 Mathematics & Computing: Fourier Methods, Department of Materials, Imperial College London
  • 2020 Mathematics & Computing: Computing with Python, Department of Materials, Imperial College London
  • 2021 Mathematics & Computing: Advanced computing, Department of Materials, Imperial College London

Awards

CoSeC Fellowship

Computational Science Centre for Research Communities, UK, 2024

Runner-up Poster Award

TYC Student day, London, UK, 2023

Best Poster Award

MMM Hub Conference & User Meeting, London, UK, 2023

Best Poster Award

Psi-k conference, Lausanne, Switzerland, 2022

Skills

Technical

  • Computer languages: Python, Fortran, Bash, Mathematica, HTML5, CSS
  • High Performance Computing
  • Anlytical Modelling

Scientific

  • Electronic structure calculations for predicting properties of materials
  • High-throughput materials properties screening

Languages

English, Mandarin (native)

List of Publications

  • [2023] Origin of versatile polarization state in CuInP2S6, Physical Review B, 2023, 108, L161406 [DOI: 10.1103/PhysRevB.108.L161406]
  • [2023] Role of electron localisation in H adsorption and hydride formation in the Mg basal plane under aqueous corrosion: a first-principles study, Physical Chemistry Chemical Physics, 2023, 25, 8, 5989-6001 [DOI: 10.1039/d2cp05242c]
  • [2022] Rationalizing the Effect of Shape and Size in Nanoparticle-Based Glues, The Journal of Physical Chemistry C, 2022, 126, 17, 7517-7528 [DOI: 10.1021/acs.jpcc.2c00461]
  • [2022] Unraveling the Role of Architecture in Polymer-Based Glues for Hydrogels, ACS Applied Materials & Interfaces, 2021, 13, 35, 42230–42239 [DOI: 10.1021/acsami.1c10785]
  • [2021] Enhancing Oxygen Evolution Reaction Activity by Using Switchable Polarization in Ferroelectric InSnO2N, ACS Catalysis, 2021, 11, 20, 12692–12700 [DOI: 10.1021/acscatal.1c03737]
  • [2021] Coexistence of Ferroelectricity and Ferromagnetism in One-Dimensional SbN and BiN Nanowires, ACS Applied Materials & Interfaces, 2021, 13, 11, 13517–13523 [DOI: 10.1021/acsami.0c20570]
  • [2019] Spontaneous symmetry lowering of Si (001) towards two-dimensional ferro/antiferroelectric behavior, Physical Review Materials, 2019, 3, 044410 [DOI: 10.1103/PhysRevMaterials.3.044410]
  • [2019] Superconducting phase diagram and nontrivial band topology of structurally modulated Sn1-xSbx, Physical Review Materials, 2019, 3, 084603 [DOI: 10.1103/PhysRevMaterials.3.084603]
  • [2019] Electronic structures of ultra-thin tellurium nanoribbons, Nanoscale, 2019, 11, 14134-14140 [DOI: 10.1039/c9nr04112e]
  • [2019] Room-temperature ferroelectricity in MoTe2 down to the atomic monolayer limit, Nature Communications, 2019,10, 1775 [DOI: 10.1038/s41467-019-09669-x]
  • [2019] Enhanced Photoelectrical Response of Thermodynamically Epitaxial Organic Crystals at the Two-Dimensional Limit, Nature Communications, 2019, 10, 756 [DOI: 10.1038/s41467-019-08573-8]
  • [2018] Realization of a New Topological Crystalline Insulator and Lifshitz Transition in PbTe, Advanced Functional Materials, 2018, 28, 37, 1803188 [DOI: 10.1002/adfm.201803188]
  • [2018] Two-dimensional Ferroelectricity and Switchable Spin- textures in Ultra-thin Elemental Te Multilayers, Materials Horizons, 2018, 5, 521-528 [DOI: 10.1039/C8MH00082D]
  • [2018] Ferroelectricity and Antiferroelectricity in Elemental Group- V Monolayer Materials, Advanced Functional Materials, 2018, 28, 17, 1707383 [DOI: 10.1002/adfm.201707383]
  • [2017] Layer-dependent Semiconductor-metal Transition of SnO/Si(001) Heterostructure and Device Application, Scientific Reports, 2017, 7, 2570 [DOI: 10.1038/s41598-017-02832-8]
  • [2017] Investigations on molybdenum dinitride as a promising anode material for Na-ion batteries form first-principle calculations, Journal of Alloys and Compounds, 2017, 701, 15, 875-881 [DOI: 10.1016/j.jallcom.2017.01.186]