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Materials Theory Group

 

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Faculty

Dr Bartomeu Monserrat

Professor Bartomeu Monserrat

Gianna Angelopoulos Lecturer in Computational Materials Science
bm418@cam.ac.uk
Professor Chris J Pickard

Professor Chris J Pickard

Sir Alan Cottrell Professor of Materials Science
+44 (0)1223 334338
cjp20@cam.ac.uk

Staff

Lewis Conway

Dr Lewis Conway

Postdoctoral Research Associate
ljc83@cam.ac.uk

Peter Cooke

Research Associate
pc729@cam.ac.uk
Ms Nichola Daily

Ms Nichola Daily

Group Secretary, Administration
nd241@cam.ac.uk
kapildeb

Dr Kapildeb Dolui

Postdoctoral Research Associate
kd524@cam.ac.uk

Dr Se Hun Joo

Postdoctoral Research Associate
shj29@cam.ac.uk
Dr Yun Liu

Dr Yun Liu

Postdoctoral Research Associate
yl398@cam.ac.uk
Dr W. Chuck Witt

Dr W. Chuck Witt

Junior Research Fellow (Christ's College)
Schmidt Science Fellow
+44 (0)1223 334335
wcw28@cam.ac.uk

Graduate Students

Arjun Ashoka

Arjun Ashoka

PhD student, Gates Scholar and Winton Scholar
aa2066@cam.ac.uk
Alan Bowman

Alan Bowman

PhD student, Winton Scholar
arb83@cam.ac.uk
Ivona Bravić

Ivona Bravić

PhD student
+44(0)1223 3 36073
ib376@cam.ac.uk
Siyu Chen

Siyu Chen

PhD student, EPSRC CDT in Computational Methods in Materials Science
sc2090@cam.ac.uk
Gareth Cornish

Gareth Cornish

PhD student
gac63@cam.ac.uk
Xiaolei Feng

Xiaolei Feng

PhD student
xf232@cam.ac.uk
Yuchen Hu

Yuchen Hu

PhD student, EPSRC and Trinity Henry-Barlow Scholarship
yh386@cam.ac.uk
Gunnar Lange

Gunnar Lange

PhD student, Aker Scholar
gfl25@cam.ac.uk
Bo Peng

Bo Peng

PhD student, Winton Scholar
bp432@cam.ac.uk

Pascal Salzbrenner

PhD Student
pts28@cam.ac.uk
Ben Shires

Ben Shires

PhD student, EPSRC CDT in Computational Methods in Materials Science
+44 (0)1223 334335
bs511@cam.ac.uk
Chuin Wei Tan

Chuin Wei Tan

MPhil
cwt33@cam.ac.uk
Bonan Zhu

Bonan Zhu

Affliated Member
bz240@cam.ac.uk

Visitors

Associate Professor Kazuto Akagi

Associate Professor Kazuto Akagi

Associate Professor, Materials Physics Group, M. Kotani Laboratory
akagi@wpi-aimr.tohoku.ac.jp

Alumni

Prof Defang Duan

Prof Defang Duan

Associate Professor of Jilin University
dd515@cam.ac.uk
Dr Ziheng Lu

Dr Ziheng Lu

Postdoctoral Research Associate
Dr. Hisao Nakamura

Dr. Hisao Nakamura

Senior Research Scientist, Research Center for Computational Design of Advanced Functional Materials, AIST, Japan
+44 (0)1223 334335
hn302@cam.ac.uk
Dr Joseph Nelson

Dr Joseph Nelson

Postdoctoral Research Associate
AIMR Joint Centre Scientist
Postdoctoral By-Fellow, Churchill College
+44 (0)1223 334335
Dr Zhun-Yong Ong

Dr Zhun-Yong Ong

Visiting Researcher
zyo21@cam.ac.uk
Dr Georg Schusteritsch

Dr Georg Schusteritsch

Postdoctoral Research Associate
+44 (0)1223 334335
gs550@cam.ac.uk
Dr John Trail

Dr John Trail

Postdoctoral Research Associate

Latest news

Fast and easy exploration of crystal properties using machine-learned Ephemeral Data-derived Potentials

12 January 2024

Machine learning is quickly gaining prominence in the field of computational materials science. In the Materials Theory Group, we develop so-called ‘machine learned interatomic potentials’ (MLIPs), which can describe the...

Structure and colour in nitrogen-doped lutetium hydride

19 December 2023

Superconducting materials have a wide range of applications - from efficient power transmission to the advanced electromagnetics used in MRI machines - due to their loss-free conductivity. Current practical superconductors...

Quantum-induced hydrogen hopping in high-temperature superconducting lanthanum polyhydride

14 April 2023

Figure caption : Quantum effects are essential for hydrogen to dynamically explore different configurations. On the left, we see how the hydrogen atoms cover much larger distances at all temperatures when quantum effects are...

Flat water and ice

26 September 2022

Figure Caption : Pentagonal ice – a two-dimensional form of ice predicted to form when water is squeezed between graphene sheets. Water can be found trapped in nanoscale cavities, for example in biological membranes, or in...

Congratulations Ben Shires!

2 August 2022

Ben completed his PhD viva last week, covering his work on SHEAP , and he will soon be Dr Shires. Congratulations! shires.jpg

Quicker Crystals

14 July 2022

First-principles structure prediction has enabled the computational discovery of materials with extreme, or exotic properties. For example, the dense hydrides, which following computational searches have been found to...

New carbonates uncovered

7 January 2022

A study by Joseph Nelson and Chris Pickard of the Department of Materials Science and Metallurgy, University of Cambridge and the AIMR, Tohoku University, uses structure prediction to exhaustively explore the Ti-C-O and Al-C-O ternary systems.

View all news

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Research at Cambridge