Publication list for members of
E165  Institute of Materials Chemistry
E16503 Theoretical Chemistry
as authors or essentially involved persons
Printed Original Contributions
2008  2008
14 records
Publications in Scientific Journals

A. Nuber, M. Higashiguchi, F. Forster, P. Blaha, K. Shimada, F. Reinert:
"Influence of reconstruction on the surface state of Au(110)";
Physical Review B,
78
(2008),
195412.

P. Novak, I. Chaplygin, G. Seifert, S. Gemming, R. Laskowski:
"Abinitio calculation of exchange interactions in YMnO_{3}";
Computational Materials Science,
44
(2008),
79
 81.

F. Tran, J. Kunes, P. Novak, P. Blaha, L. Marks, K. Schwarz:
"Force calculation for orbitaldependent potentials with FP(L)APW + lo basis sets";
Computer Physics Communications,
179
(2008),
784
 790.

M. Fischer, T. Malcherek, U. Bismayer, P. Blaha, K. Schwarz:
"Structure and stability of Cd_{2}Nb_{2}O_{7} and Cd_{2}Ta_{2}O_{7} explored by ab initio calculations";
Physical Review B,
78
(2008),
014108.

R. Laskowski, P. Blaha, K. Schwarz:
"Bonding of hexagonal BN to transition metal surfaces: An ab initio densityfunctional theory study";
Physical Review B,
78
(2008),
045409.

S. Ryu, S. Das, T. Butz, W. Schmitz, C. Spiel, P. Blaha, K. Schwarz:
"Nuclear quadrupole interaction at ^{44}Sc in the anatase and rutile modifications of TiO_{2} : Timedifferential perturbedangularcorrelation measurements and ab initio calculations";
Physical Review B,
77
(2008),
094124.

J.M. PerezMato, P. Blaha, K. Schwarz, M. Aroyo, D. Orobengoa, I. Etxebarria, A. Garcia:
"Multiple instabilities in Bi_{4}Ti_{3}O_{12}: A ferroelectric beyond the softmode paradigm";
Physical Review B,
77
(2008),
184104.

J. Krempasky, V.N. Strocov, L. Patthey, P. Willmott, R. Herger, M. Falub, P. Blaha, M. Hoesch, V. Petrov, M. Richter, O. Heckmann, K. Hricovini:
"Effects of threedimensional band structure in angle and spinresolved photoemission from halfmetallic La_{2/3}Sr_{1/3}MnO_{3}";
Physical Review B,
77
(2008),
165120.

H. Dill, J. LoboCheca, R. Laskowski, P. Blaha, S. Berner, J. Osterwalder, T. Greber:
"Surface Trapping of Atoms and Molecules with Dipole Rings";
Science,
319
(2008),
1824.

F. Tran, J. Schweifer, P. Blaha, K. Schwarz, P. Novak:
"PBE+U calculations of the JahnTeller effect in PrO_{2}";
Physical Review B,
77
(2008),
85123.

K. Ong, P. Blaha, P. Wu:
"Origin of the light green color and electronic ground state of LaCrO_{3}";
Physical Review B,
77
(2008),
073102.

J. LoboCheca, T. Okuda, M. Hengsberger, L. Patthey, T. Greber, P. Blaha, J. Osterwalder:
"Hidden surface states on pristine and Hpassivated Ni(111): Angleresolved photoemission and densityfunctional calculations";
Physical Review B,
77
(2008),
075415.

R. Laskowski, P. Blaha:
"Unraveling the structure of the hBN/Rh(111) nanomesh with ab initio calculations";
Journal of Physics: Condensed Matter,
20
(2008),
064207.
Talks and Poster Presentations (with ProceedingsEntry)

P. Blaha:
"Unraveling the structure of hBN / TM(111) nanomeshes with ab initio calculations";
Keynote Lecture: 1st International Symposium on Advanced Microscopy and Theoretical Calculations,
Nagoya, Japan (invited);
06292008
 06302008; in: "Proceedings of the 1st International Symposium on Advanced Microscopy and Theoretical Calculations",
AMTC Letters,
1
(2008),
ISSN: 18829465;
144
 145.