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Filtering by: Keyword Density functional theory Language en Subject Materials Science

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High Throughput Computational Materials Discovery

Description:

The field of materials discovery is undergoing an unprecedented transition from laboratory tocomputer. Behind this transition is the new ability to accurately compute material properties, especially energetic stability, from first principles with density functional theory (DFT). However, DFT remains computationally expensive, and DFT-based materials discovery is intractable, especially in high...

Keyword:

High throughput, Inorganic compounds, Big data, Density functional theory, Materials discovery, and Machine learning

Subject:

Materials Science, Condensed matter physics, and Computational chemistry

Creator:

Griesemer, Sean Darius

Owner:

Scholarly Digital Publishing

Language:

en

Date Uploaded:

05/31/2023

Date Created:

2023-01-01

Resource Type:

Dissertation

Alternate Identifier:

http://dissertations.umi.com/northwestern:16606 and etdadmin_upload_986816
Deliberate Deficiencies: Expanding Function with Structural Vacancy Order

Description:

Transition metal oxides (TMOs) like perovskites are known to be versatile for functional properties such as ferroelectricity, magnetism, optical properties, and high-temperature superconductivity, because of their sensitive coupling between atomic structure and properties. By studying and understanding the fundamental structure-property relationships present in TMOs, it is possible to strategically engineer...

Keyword:

perovskites, Density functional theory, and oxygen vacancy

Subject:

Inorganic chemistry, Materials Science, and Condensed matter physics

Creator:

Shin, Yongjin

Owner:

Scholarly Digital Publishing

Language:

en

Date Uploaded:

02/01/2021

Date Created:

2020-01-01

Resource Type:

Dissertation

Alternate Identifier:

http://dissertations.umi.com/northwestern:15282 and etdadmin_upload_764869

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