Publications (113)
Ferromagnetism in Mn doped GaAs due to substitutional-interstitial complexes
Priya Mahadevan, Alex Zunger
While most calculations on the properties of the ferromagnetic semiconductor GaAs:Mn have focussed on isolated Mn substituting the Ga site (Mn), we investigate here whether…
The effects of intrinsic local distortions vs. dynamic thermal motions on the stability and band gaps of cubic oxide and halide perovskites
Xin-Gang Zhao, Zhi Wang, Oleksandr I. Malyi +1
Corner-shared ABX perovskites have long featured prominently in solid-state chemistry and condensed matter physics. Still, the joint understanding of their two main subgroups-h…
Design and discovery of a novel Half-Heusler transparent hole conductor made of all-metallic heavy elements
Feng Yan, Xiuwen Zhang, Yonggang Yu +4
Metallic conductors that are optically transparent represent a rare breed of generally contraindicated physical properties that are nevertheless critically needed for application w…
First-principles investigation of the assumptions underlying Model-Hamiltonian approaches to ferromagnetism of 3d impurities in III-V semiconductors
Priya Mahadevan, Alex Zunger
We use first-principle calculations for transition metal impurities V, Cr, Mn, Fe, Co and Ni in GaAs as well as Cr and Mn in GaN, GaP and GaSb to identify the basic features of the…
Predicted electronic markers for polytypes of LaOBiS2 examined via angular resolved photoemission spectroscopy
Xiaoqing Zhou, Qihang Liu, J. A. Waugh +7
The natural periodic stacking of symmetry-inequivalent planes in layered compounds can lead to the formation of natural superlattices; albeit close in total energy, (thus in their…
Spontaneous non-stoichiometry and ordering of metal vacancies in degenerate insulators
Oleksandr I. Malyi, Michael T. Yeung, Kenneth R. Poeppelmeier +2
We point to a class of materials representing an exception to the Daltonian view that compounds maintain integer stoichiometry at low temperatures, because forming stoichiometry-vi…