What drives the insulating state in ultrathin films of SrRuO3? (2008)
Mahadevan, Priya, Aryasetiawan, F., Janotti, A., Sasaki, T.
Using density functional calculations we investigate the microscopic mechanisms behind the insulating state of ultra thin films of SrRuO3 grown on SrTiO3. We find that a combination of electron...
Hydrogen multicentre bonds (2007)
The concept of a chemical bond stands out as a major development in the process of understanding how atoms are held together in molecules and solids. Lewis' classical picture of chemical bonds as...
Valency Configuration of Transition Metal Impurities in ZnO (2006)
Petit, L., Schulthess, T. C., Svane, A., Temmerman, W. M., Szotek, Z., Janotti, A.
We use the self-interaction corrected local spin-density approximation to investigate the ground state valency configuration of transition metal (TM = Mn, Co) impurities in n- and p-type ZnO. We find...
Electronic structure of transition-metal impurities in p-type ZnO (2006)
Petit, L, Schulthess, TC, Svane, A, Szotek, Z, Temmerman, WM, Janotti, A
Valency configuration of transition metal impurities in ZnO (2006)
Petit, L, Schulthess, TC, Svane, A, Temmerman, WM, Szotek, Z, Janotti, A
Electronic structure of transition metal impurities in p-type ZnO (2004)
Petit, L., Schulthess, T. C., Svane, A., Szotek, Z., Temmerman, W. M., Janotti, A.
The self-interaction corrected local spin-density approximation is used to investigate the ground-state valency configuration of transition metal (TM=Mn, Co) impurities in p-type ZnO. Based on the...