P. E. Ngoepe
Council of Scientific and Industrial Research
11 Papers
63 Citations
P. E. Ngoepe is an academic researcher from Council of Scientific and Industrial Research. The author has contributed to research in topics: Band gap & Extended X-ray absorption fine structure. The author has an hindex of 5, co-authored 11 publications.
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Papers
Atomistic simulation of the structure and elastic properties of pyrite (FeS2) as a function of pressure
TL;DR: In this paper, the authors derived atomic potential parameters at simulated temperatures of 0 K and 300 K to model pyrite FeS2 and found that the results were within 1% of those determined experimentally, while the calculated bulk modulus was within 7%.
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Voltage profile, structural prediction, and electronic calculations for Mg x Mo 6 S 8
TL;DR: In this article, the authors performed a systematic computational investigation of the new Chevrel phase, MgxMo6S8 for 0less than or equal or equal less than or more than equal or less than equal to 2, a candidate for a high energy density cathode in prototype rechargeable magnesium battery systems.
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Internal Relaxation, Band Gaps and Elastic Constant Calculations of FeS2
TL;DR: In this article, the full relaxation of volume and internal parameters of iron pyrite and marcasite FeS2 was studied using a plane-wave pseudopotential method within the Local Density Approximation to Density Functional Theory (LDA-DFT).
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Electronic Structure, Pressure Dependence and Optical Properties of FeS2
Duc Nguyen-Manh,David G. Pettifor,H. M. Sithole,P. E. Ngoepe,C. Arcangeli,R. W. Tank,Ove Jepsen +6 more
TL;DR: In this paper, a revisited electronic structure study of iron pyrite, FeS 2, has been performed using a new Tight-Binding Linear Muffin-Tin Orbital (TB-LMTO) technique in which the radii of overlapping MT spheres are determined from a full potential construction.
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Electronic Structure of Platinum-Group Minerals: Prediction of Semiconductor Band Gaps
TL;DR: In this paper, the first-principle electronic structure calculations of the three representative minerals of the platinum group: cooperite (PtS), braggite, and sperrylite (PAs2) using the Tight-Binding Linear Muffin Tin Orbital (TB-LMTO) technique were reported.
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