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Computational Materials Group

Van de Walle Group, January 2019
Van de Walle Group, January 2019

We use first-principles techniques to model structure and behavior of semiconductors, oxides, and quantum materials.  Research topics include efficiency of light emitters, novel materials for electronics, and point defects for quantum information science.  The group has strong links with the UCSB Quantum Foundry and the Solid State Lighting and Energy Electronics Center.

Computational research plays a key role in developing a fundamental understanding of the physics and chemistry of materials, in improving the properties of existing materials, and in the discovery of new materials. Most of our research is based on quantum-mechanical first-principles calculations, but we also use semi-empirical techniques to model certain aspects of materials or devices.

The Van de Walle group is part of a strong computational science and engineering cluster within the Materials Department, which also encompasses the Van der Ven, McMeeking, Dai, Beyerlein and Begley groups.

We value and strive to uphold the attributes of diversity, equity, inclusion, and accountability in our group's research culture.

Recent News

Prof. Chris Van de Walle and the group

Prof. Chris Van de Walle named a 2020 Highly-Cited Researcher

Prof. Van de Walle among 6,167 researchers recognized worldwide

Andrew Rowberg

Andrew Rowberg invited to Nobel Laureates Meeting

He was selected as an inaugural UC President’s 2020 Lindau Nobel Laureate Meetings Fellow

Dr. Xie Zhang

Xie Zhang recognized with prestigious award from NERSC

Dr. Zhang received a NERSC Early Career HPC Achievement Award for his research on halide perovskites

APL cover C-C in hBN

Study of single-photon emitters featured on APL cover

Sources for 2 eV and 4 eV emission in hexagonal BN have been identified

Research

We are active in the following research areas (for details click on the images, or go to the 'Research' tab):

Van de Walle Group Research

Research Introduction

Click here for a 5-minute video introduction to the group's research.
Defects for Quantum Information Science

Defects for Quantum Information Science

We investigate physical systems for use as qubits, which are needed to develop a quantum computer.
Loss Mechanisms in Light Emitters

Loss Mechanisms in Light Emitters

Solid-state light emitters are energy-efficient solutions for lighting and displays.
Nitride Semiconductors

Nitride Semiconductors

Group-III nitrides are used in light emitters as well as high power and high frequency electronics.
Halide Perovskites

Halide Perovskites

We study the mechanisms governing high photovoltaic conversion efficiency in halide perovskites.
Binary Oxides

Binary Oxides

Wide-band-gap oxides are used for transparent electronics and high-power devices.
Complex Oxides

Complex Oxides

Complex oxides offer unprecedented functionality due to their high carrier densities and mobilities.
Hydrogen

Hydrogen

Solid-state storage and transport of hydrogen will enable its use as a renewable energy source.
Polarization

Polarization

Intrinsic electric fields in (opto)electronic materials can enhance their use in novel devices.
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Contact

  • +1-805-893-7144
  • vandewalle@mrl.ucsb.edu
  • Office 2510 Engineering II
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Van de Walle • Computational Materials Group
Materials Department • UC Santa Barbara
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