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were enclosed in small PMMA containers at a thickness corresponding to about 10 mg Sn per cm 2 . Fitting of the data was done by using the N ormos -90 program package [25]. 2.6 Field gradient calculations Theoretical electric field gradient calculations were conducted using the WIEN2k code, a full-potential all electron method based on the LAPW+LO method [26]. SCF calculations were done with R mt parameters of 2.38 atomic units for Sn and 2.5 atomic units for the rest. Separation energies between the core and valence states were set to −6 Ry. The plane wave cutoff

.R. Walker, G.K. Wertheim, Phys. Rev. Lett. 14, 89 (1965) http://dx.doi.org/10.1103/PhysRevLett.14.89.2 [14] S. Asano, J. Yamashita, J. Phys. Soc. Jpn. 31, 1000 (1971) http://dx.doi.org/10.1143/JPSJ.31.1000 [15] P. Blaha, K. Schwarz, G.K.H. Madsen, D. Kvasnich, J. Luitz, WIEN2k, An Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties (Tech. Uni. Wien, 2001) [16] E. Çalik, H.Y. Ocak, Journal of the Institute of Science and Technology of Dumlupinar University 4, 105 (2003) (in Turkish) [17] J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett

susceptibilities as a function of temperature in the temperature range between 5 and 400 K were performed for the intermetallic compounds Hf2Co and HfCo2, using a SQUID magnetometer. The density of states at the Fermi level for Hf2Co was evaluated from the measured spin paramagnetic susceptibility. In addition, band structure calculations using the augmented plane waves plus local orbitals (APW+lo) method as implemented in the WIEN2k programme package for the two compounds were done. The obtained results were compared with the measured data. Key words: Hf2Co; HfCo2; Augmented

information regarding local molecular– electronic structure. Here, we demondstrate results relies on structure-magnetic properties of manganese oxalate hydrates in alfa and gamma forms and step-wise dehydration process for obtaining the anhydrate of MnC 2 O 4 ·3H 2 O in the frame of ab initio and molecular dynamic calculations. Herein the presented calculated data for predicted magnetic shielding is based on a first-principles calculation of using a full potential linearized augmented plane wave based (FP-LAPW) method based on the DFT, implemented in the WIEN2k package [ 10

aid in the interpretation of MAS NMR spectra. The combination of computational efficiency and accuracy of ab initio cluster MO calculations were examined by using different cluster sizes, basis sets, theoretical levels, and charge backgrounds using the Gaussian 98W program. A small cluster embedded in a point charge background gave suf- ficiently accurate 27Al EFG tensors, with much greater computational efficiency than with WIEN2k. The MO cluster calculation became closer to the experimental results as the number of atoms in the clusters increased, but the

Compounds 784 (2019)319 [12] R. W. G. Wyckoff, Crystal Structures, 2nd ed., Vol. 1(John Wiley & Sons, (1963) [13] Madsen G.K.H., Blaha P., Schwarz K., Sjöstedt E., Nordström L., Phys. Rev. B , 64 (2001) 195134 [14] Schwarz K., Blaha P., Madsen G. K. H., Comput. Phys. Commun., 147 (2002) 71 [15] Blaha P., Schwarz K., Madsen G.K.H., Kvasnicka D., Luitz J., Wien2k : An Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties, Karlheinz Schwarz/Techn. Universität Wien, Austria, (2001) [16] Perdew J.P., Burke K., Ernzerhof M., Phys. Rev. Lett

.jallcom.2010.04.068 [13] I. Radisavljević , N. Ivanović , N. Novaković , M. Manasijević , N. Romčević , H.-E. Mahnke : submitted to Acta Crystallog . B. [14] P. Blaha , K. Schwarz , J. Luitz : WIEN 2k, Vienna University of Technology, Vienna, 1997 . Improved and updated UNIX version of the original copyrighted WIEN code, published by P. Blaha , K. Schwarz , P. Sorantin , S.B. Trickey: Comput. Phys. Commun. 59 ( 1990 ) 399 . [15] A.L. Ankudinov , B. Ravel , J.J. Rehr , S.D. Conradson : Phys. Rev. B. 58 ( 1998 ) 7565 . 10.1103/PhysRevB.58.7565 [16] B

Plane Wave (FP LAPW) with WIEN2k validates the geometry optimization procedures for these miner- als and permits refinements of the hydrogen positions relative to previous X-ray diffraction crystal structures. In particular, the optimized structures lead to significant improvements in the positions of the H atoms, suggesting that H atoms have significant effects on the 11B and 25Mg NMR parameters in inderite and kurnakovite. This study shows that combined high-resolution NMR spectroscopy and ab initio theoretical modeling provides an alternative method for the

] HOHENBERG P., KOHN W., Phys. Rev. B, 136 (1964), 864. [28] KOHN W., SHAM L.J., Phys. Rev. A, 140 (1965), 1133. [29] BLAHA P., SCHWARZ K., MADSEN G.K.H., KVASNICKA D., LUITZ J., Computer code WIEN2K, Vienna University of Technology, 2002, improved and updated Unix version of the original BLAHA P., SCHWARZ K., SORANTIN P., RICKEY S.B., Comput. Phys. Commun., 59 (1990), 399. [30] PERDEW J.P., BURKE K., ERNZERHOF M., Phys. Rev. Lett., 77 (1996), 3865. [31] MONKHORST H.J., PACK J.D., Phys. Rev. B, 13 (1976), 5188. [32] PACK J.D., MONKHORST H.J., Phys. Rev. B, 16 (1977), 1748

cubic structure for Ru 2 TiGe and the paramagnetic nature by inverse susceptivity. Yin and Nash studied Heusler alloys by using direct reaction method at high temperature to calculate standard enthalpies of formation [ 8 ]. Krishnaveni and Sundareswari [ 9 ] studied the structural, electronic, and thermoelectric properties of Ru 2 TiZ (Z = Si, Ge, Sn) FHAs by using GGA as an exchange correlation potential within Wien2k code. They revealed that three alloys are semiconductors with indirect band gaps of 0.209 eV, 0.175 eV, and 0.259 eV, respectively. In literature, we