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Journal Article
by Hummelshøj, J S and Landis, D D and Voss, J and Jiang, T and Tekin, A and Bork, N and Dułak, M and Mortensen, J J and Adamska, L and Andersin, J and Baran, J D and Barmparis, G D and Bell, F and Bezanilla, A L and Bjork, J and Björketun, M E and Bleken, F and Buchter, F and Bürkle, M and Burton, P D and Buus, B B and Calborean, A and Calle-Vallejo, F and Casolo, S and Chandler, B D and Chi, D H and Czekaj, I and Datta, S and Datye, A and DeLaRiva, A and Despoja, V and Dobrin, S and Engelund, M and Ferrighi, L and Frondelius, P and Fu, Q and Fuentes, A and Fürst, J and García-Fuente, A and Gavnholt, J and Goeke, R and Gudmundsdottir, S and Hammond, K D and Hansen, H A and Hibbitts, D and Hobi, E and Howalt, J G and Hruby, S L and Huth, A and Isaeva, L and Jelic, J and Jensen, I J. T and Kacprzak, K A and Kelkkanen, A and Kelsey, D and Kesanakurthi, D S and Kleis, J and Klüpfel, P J and Konstantinov, I and Korytar, R and Koskinen, P and Krishna, C and Kunkes, E and Larsen, A H and Lastra, J M. G and Lin, H and Lopez-Acevedo, O and Mantega, M and Martínez, J I and Mesa, I N and Mowbray, D J and Mýrdal, J S. G and Natanzon, Y and Nistor, A and Olsen, T and Park, H and Pedroza, L S and Petzold, V and Plaisance, C and Rasmussen, J A and Ren, H and Rizzi, M and Ronco, A S and Rostgaard, C and Saadi, S and Salguero, L A and Santos, E J. G and Schoenhalz, A L and Shen, J and Smedemand, M and Stausholm-Møller, O J and Stibius, M and Strange, M and Su, H B and Temel, B and Toftelund, A and Tripkovic, V and Vanin, M and Viswanathan, V and Vojvodic, A and ...
Journal of Chemical Physics, ISSN 0021-9606, 07/2009, Volume 131, Issue 1, pp. 014101 - 014101-9
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 07/2014, Volume 90, Issue 3
The appearance of topologically protected states at the surface of an ordinary insulator is a rare occurrence and to date only a handful of materials are known... 
SURFACE-STATES | INSULATORS | PHYSICS, CONDENSED MATTER | HETEROSTRUCTURES | TOTAL-ENERGY CALCULATIONS | MODEL | WAVE BASIS-SET | Physics - Mesoscale and Nanoscale Physics
Journal Article
PHYSICAL REVIEW B, ISSN 1098-0121, 11/2010, Volume 82, Issue 19
The normal state of the prototypical high-T-c superconductor YBa2Cu3O6+y is described via advanced ab initio band-theory techniques suited for strongly... 
PSEUDOPOTENTIALS | PHYSICS, CONDENSED MATTER | FERMI-SURFACE | LA2-XSRXCUO4 | BAND-STRUCTURE | OXIDES | YBCO | 1ST PRINCIPLES | SELF-INTERACTION CORRECTION | PHASE-DIAGRAM | TEMPERATURE SUPERCONDUCTOR
Journal Article
PHYSICAL REVIEW B, ISSN 1098-0121, 12/2008, Volume 78, Issue 23
We describe, from advanced first principles calculations, the energetics of oxygen doping and its relation to insulator-metal transitions in underdoped... 
yttrium compounds | PSEUDOPOTENTIALS | PHYSICS, CONDENSED MATTER | ab initio calculations | antiferromagnetic materials | LA2-XSRXCUO4 | high-temperature superconductors | barium compounds | TOTAL-ENERGY CALCULATIONS | paramagnetic materials | metal-insulator transition | WAVE BASIS-SET
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 11/2010, Volume 82, Issue 19
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 12/2008, Volume 78, Issue 23
Journal Article
Physical Review B, ISSN 1098-0121, 11/2010, Volume 82, Issue 19
Journal Article
Physical Review B, ISSN 1098-0121, 07/2012, Volume 86, Issue 3
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 07/2012, Volume 86, Issue 3
We investigate the charging state of an isolated single dangling bond formed on an unpassivated Si(100) surface with c(4 x 2) reconstruction, by comparing... 
TRANSITION | HYDROGEN | PHYSICS, CONDENSED MATTER | DESORPTION | PHYSICS, APPLIED | MATERIALS SCIENCE, MULTIDISCIPLINARY | INITIO MOLECULAR-DYNAMICS
Journal Article
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 11/2011, Volume 84, Issue 19
We demonstrate the use of nonlocal scanning tunneling spectroscopic measurements to characterize the local structure of adspecies in their states where they... 
PHYSICS, CONDENSED MATTER | METALS | TOTAL-ENERGY CALCULATIONS | SIMULATION | GENERALIZED GRADIENT APPROXIMATION | INITIO MOLECULAR-DYNAMICS | WAVE BASIS-SET
Journal Article
Physical Review B (Condensed Matter and Materials Physics), ISSN 1098-0121, 07/2012, Volume 86, Issue 3
We investigate the charging state of an isolated single dangling bond formed on an unpassivated Si(100) surface with c(4 x 2) reconstruction, by comparing... 
Spectroscopy | Charging | Condensed matter | Surface chemistry | Doping | Chemical bonds | Dimers | Bonding
Journal Article
Physical Review B, ISSN 1098-0121, 12/2008, Volume 78, Issue 23
Journal Article
03/2008
We describe from advanced first principles calculations the energetics of oxygen doping and its relation to insulator-metal transitions in underdoped... 
Journal Article
Capital & Class, ISSN 0309-8168, 3/1980, Volume 4, Issue 1, pp. 125 - 154
Journal Article
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