Theoretical prediction and experimental realization of new stable inorganic materials using the inverse design approach

Journal of the American Chemical Society

Volumn 135, Issue 27, 2013, Pages 10048-10054

  Zakutayev, Andriy ^a   Zhang, Xiuwen ^a,b   Nagaraja, Arpun ^d   Yu, Liping ^c   Lany, Stephan ^a   Mason, Thomas O ^d   Ginley, David S ^a   Zunger, Alex ^c  

^a NATIONAL RENEWABLE ENERGY LABORATORY   (United States)

^b Department of Metallurgical and Materials Engineering   (United States)

^c UNIVERSITY OF COLORADO   (United States)

^d NORTHWESTERN UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EXPERIMENTAL REALIZATIONS; INORGANIC MATERIALS; METALLIC ELEMENTS; SYNTHESIS AND CHARACTERIZATIONS; TERNARY MATERIALS; THEORETICAL AND EXPERIMENTAL; THEORETICAL CALCULATIONS; VALENCE ELECTRON;

CALCULATIONS; MATERIALS; ZINC SULFIDE;

CHARACTERIZATION;

ALLOY; COBALT; INORGANIC COMPOUND; TANTALUM; TIN; ZINC;

ARTICLE; CALCULATION; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ELECTRON; ENTHALPY; EXPERIMENTAL DESIGN; EXPERIMENTAL TEST; FILM; INVERSE DESIGN APPROACH; MATERIALS; OPTICS; PHONON; PHYSICAL PHENOMENA; PREDICTION; SEMICONDUCTOR; STOICHIOMETRY; SURFACE PROPERTY; SYNTHESIS; THEORETICAL PREDICTION; THERMODYNAMICS; THERMOSTABILITY;

EID: 84880005905     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja311599g     Document Type: Article

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