First-principles calculations, solid-state

Kendrick, J.,and Mackrodt, W.C. (1983) Interatomic Potentials for Ionic Materials from First Principles Calculations, Solid State Ionics, 8, 247-253. 

Fig. 6.9. Corrugation amplitudes of a hexagonal close-packed surface. Solid curve, theoretical corrugation amplitude for an s and a d,- tip state, on a close-packed metal surface with a=2.88 A and 4>=3.5 eV. The orbitals on each metal atom on the sample is assumed to be 1 i-type. Measured STM corrugation amplitudes are from the data of Wintterlin et al. (1989). The first-principle calculation of Al(lll) is taken from Mednick and Kleinman (1980). The corrugation amplitude for a 4-wave tip state is more than one order of magnitude smaller then the experimental corrugation. (Reproduced from Chen, 1991, with permission.)...

First-Principles Calculations in Solid-State Mg NMR Applications of Solid-State Mg NMR... 

Key Words Mg NMR, Solid state NMR, Signal enhancement, First-principles calculations, Materials characterisation... 

P. J. Pallister, I. L. Moudrakovski and J. A. Ripmeester, Mg-25 ultra-high field solid state NMR spectroscopy and first principles calculations of magnesium compounds. Phys. Chem. Chem. Phys., 2009,11,11487-11500. 

J. F. Griffin, A. J. Berry and S. E. Ashbrook, Observation of "hidden" magnesium first-principles calculations and Mg solid-state NMR of enstatite. Solid State Nucl. Magn. Reson., 2011,40,91-99. 

We adopt the input/output data-based prediction model using the subspace identification technique. To find the correlation between the inputs and outputs, we need to obtain the input and output data. On the basis of the triangle Aeoiy[6], the optimal feed flow rate ratios at steady state are calculated. Then, the pseudo random binary input signal is generated on the basis of this optimal value. Figure 1 compares the output from the identified model (dot) with that from the first principles model (solid curve). Clearly, we observe that the identified model based on the subspace identification method shows an excellent prediction performance. The variance accounted for (VAF) indices for both outputs are higher than 99%. The detailed identification procedure can be founded in the literature [3,5,9,10]. 

This provides a path for attempting first-principles calculations of the total energies, without the use of the parameters from the Solid State Table. In addition, since it incorporates orbital corrections, it should be more accurate. However, there has not been a serious... 

Tan] Tani, J.-L, Kido, H., First Principle Calculation of the Geometrical and Electronic Structure of Impurity-Doped (3-FeSi2 Semiconductors , J. Solid State Chem., 163, 248-252 (2002) (Calculation, Crys. Structure, Phys. Prop., 23)... 

Gem] Gemmings, S., Seifert, G., Muehle, C., Jansen M., Abu-Yaron, A., Arad, T., Tenne, R., Electron Microscopy, Spectroscopy and First Principles Calculations of CS2O , J. Solid-State Chem., 178(4), 1190-1196 (2005) (Crys. Structure, Experimental, Calculation, 21)... 

Pallister et al. used a combination of solid-state NMR and first principles calculations was applied to obtain Mg, and S NMR parameters and MQMAS for two polymorphs of anhydrous magnesium sulphate at high field (21.1T). ° ... 

J. Schmidt, A. Hoffmann, H.W. Spiess, D. Sebastiani, Bulk chemical shifrs in hydrogen-bonded systems from first-principles calculations and solid-state-NMR, J. Phys. Chem. B 110 (2006) 23204-23210. 

S. Cadars, A. Lesage, C.J. Pickard, P. Sautet, L. Emsley, Characterizing slight structural disorder in sohds by combined solid-state NMR and first principles calculations, J. Phys. Chem. A 113 (2009) 902-911. 

Kuklja MM, Mastrikov YA, Jansang B, Kotomin EA (2013) First principles calculations of (Ba, Sr)(Co, Fe) 03-6 structural stability. Solid State Ion 230 21-26... 

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