First-principles calculations of structural, elastic, electronic, and optical properties of perovskite-type KMgH3 crystals: Novel hydrogen storage material

Journal of Physical Chemistry B

Volumn 115, Issue 12, 2011, Pages 2836-2841

  Reshak, Ali H ^a,b   Shalaginov, Mikhail Y ^c   Saeed, Yasir ^a   Kityk, I V ^d   Auluck, S ^e,f  

^a UNIVERSITY OF SOUTH BOHEMIA   (Czech Republic)

^b UNIVERSITY MALAYSIA PERLIS   (Malaysia)

^c Purdue University   (United States)

^d CZESTOCHOWA UNIVERSITY OF TECHNOLOGY   (Poland)

^e INDIAN INSTITUTE OF TECHNOLOGY KANPUR   (India)

^f NATIONAL PHYSICAL LABORATORY   (India)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; CHEMICAL BONDS; ELECTRON MOBILITY; OPTICAL CONDUCTIVITY; PEROVSKITE; PHASE STABILITY; REFRACTIVE INDEX;

ABSORPTION COEFFICIENTS; BAND GAPS; CHEMICAL BONDINGS; CRYSTALLOGRAPHIC PLANE; DIELECTRIC FUNCTIONS; DIFFERENT STRUCTURE; ELECTRONIC BAND STRUCTURE; ELECTRONIC CHARGE DENSITY; EXTINCTION COEFFICIENTS; FIRST-PRINCIPLES CALCULATION; FIRST-PRINCIPLES STUDY; HYDROGEN STORAGE MATERIALS; LOSS FUNCTIONS; OPTICAL FEATURES; OPTICAL REFLECTIVITY; PARTIAL DENSITIES; PHOTON ENERGY; STRUCTURAL PARAMETER; THEORETICAL RESULT;

HYDROGEN STORAGE;

EID: 79953064335     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp111382h     Document Type: Article

References (21)

1. Park, H. H.; Pezat, M.; Darriet, B. Rev. Chim. Min. 1986, 23, 323
2. Park, H. H.; Pezat, M.; Darriet, B. C. R. Acad. Sci. 1988, 306, 963
3. Schumacher, R.; Weiss, A. J. Less-Common Met. 1990, 163, 179
4. Messer, C. E.; Eastman, J. C.; Mers, R. G.; Maeland, A. J. Inorg. Chem. 1964, 3, 776
5. Vajeeston, P.; Ravindran, P.; Kjekshus, A.; Fjellvåg, H. J. Alloys Compd. 2008, 450, 327
6. Zh., S.; Karazhanov, A. G.; Ulyashin, P.; Ravindran, P.; Vajeeston, E. P. L. EPL 2008, 82, 17006
7. Encyclopedia of Inorganic Chemistry; Yvon, K.; King, R. B., Eds.; Wiley: New York, 1994; Vol. 3.
8. Mamatha, A.; Bogdanovic, B.; Felderhoff, M.; Pommerin, A.; Schmidt, W; Schüth, F.; Weidenthaler, C. J. Alloys Comp. 2006, 407, 78
9. Ghebouli, B.; Ghebouli, M. A.; Fatmi, M. Eur. Phys. J. Appl. Phys. 2010, 51, 20302
10. Ghebouli, B.; Ghebouli, M. A.; Fatmi, M. Solid State Sci. 2010, 12, 587
11. Blaha, P.; Schwarz, K.; Madsen, G.K.H.; Kvanicka, D.; Luitz, J., 2001, WIEN2K, An Augmented plane wave + Local Orbital Program for Calculating Crystal Properties Karlheinz Schwarz; Techn. Universitat: Wien, Austria. ISBN: 3-9501031-1-1-2.
12. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865
13. Murnaghan, F. D. Proc. Natl. Acad. Sci. U.S.A. 1944, 30, 244
14. Mehl, M.J.; Papaconstantopoulos, D.A. Phys. Rev. B 1996, 54, 4519
15. Wallace, D. C. Thermodynamics of Crystals; Wiley: New York, 1972.
16. Park, H.-H.; Pezat, M.; Darriet, B.; Hagenmuller, P. J. Less-Common Met. 1987, 136, 1
17. Klaveness, A.; Swang, O.; Fjellvåg, H. Europhys. Lett. 2006, 76, 285
18. Khan, M. A.; Kashyap, A.; Solanki, A. K.; Nautiyal, T.; Auluck, S. Phys. Rev. B 1993, 23, 16974
19. Wooten, F. Optical properties of Solids; Academic: New York, 1972.
20. Penn, D. R. Phys. Rev. B 1962, 128, 2093
21. Anderson, O. L. J. Phys. Chem. Solids 1963, 24, 909