An interaction potential to study the thermal structure evolution of a thermoelectric material: ß-Cu<sub>2</sub> Se.

Namsani, Sadanandam; Gahtori, Bhasker; Auluck, Sushil; Singh, Jayant K

An interaction potential to study the thermal structure evolution of a thermoelectric material: ß-Cu₂ Se.

Namsani, Sadanandam; Gahtori, Bhasker; Auluck, Sushil; Singh, Jayant K.

Afiliación

Namsani S; Department of chemical engineering, Indian Institute of technology Kanpur, Kanpur, 208016, India.
Gahtori B; Materials Physics and Engineering Division, CSIR-National Physical Laboratory, CSIR-Network of Institutes for Solar Energy, Dr. K. S. Krishnan Road, New Delhi, 110012, India.
Auluck S; Materials Physics and Engineering Division, CSIR-National Physical Laboratory, CSIR-Network of Institutes for Solar Energy, Dr. K. S. Krishnan Road, New Delhi, 110012, India.
Singh JK; Department of chemical engineering, Indian Institute of technology Kanpur, Kanpur, 208016, India.

J Comput Chem ; 38(25): 2161-2170, 2017 09 30.

Article en En | MEDLINE | ID: mdl-28667679

Palabras clave

Cu2Se; density functional theory; force-field; molecular dynamics; thermoelectrics

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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Comput Chem Asunto de la revista: QUIMICA Año: 2017 Tipo del documento: Article País de afiliación: India

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