574 citations · 1.3k across the 24 of their papers we have counts for
18 papers · 1 filter
Strain-induced Giant Second-harmonic Generation in Monolayered -MoX (X=S,Se,Te)
S. H. Rhim, Yong Soo Kim, A. J. Freeman
Dynamic second-order nonlinear susceptibilities, , are calculated here within a fully first-principles scheme for monolayered molybdenum dichalcog…
Search and design of nonmagnetic centrosymmetric layered crystals with large local spin polarization
Qihang Liu, Xiuwen Zhang, Hosub Jin +4
Until recently, spin-polarization in nonmagnetic materials was the exclusive territory of non- centrosymmetric structures. It was recently shown that a form of hidden spin polariza…
Hidden spin polarization in inversion-symmetric bulk crystals
Xiuwen Zhang, Qihang Liu, Jun-Wei Luo +2
Spin-orbit coupling (SOC) can induce spin polarization in nonmagnetic 3D crystals when the inversion symmetry is broken, as manifested by the bulk Rashba (R-1) and Dresselhaus (D-1…
Ab initio prediction of pressure-induced structural phase transition of superconducting FeSe
Gul Rahman, In Gee Kim, Arthur J. Freeman
External pressure driven phase transitions of FeSe are predicted using \textit{ab initio} calculations. The calculations reveal that -FeSe takes transitions to NiAs-type, MnP-ty…
New Candidates for Topological Insulators : Pb-based chalcogenide series
Hosub Jin, Jung-Hwan Song, Arthur J. Freeman +1
Here, we theoretically predict that the series of Pb-based layered chalcogenides, PbBiSe and PbSbTe, are possible new candidates for topological ins…
First-principles prediction of spin-density-reflection symmetry driven magnetic transition of CsCl-type FeSe
Gul Rahman, In Gee Kim, Arthur J. Freeman
Based on results of density functional theory (DFT) calculations with the local spin density approximation (LSDA) and the generalized gradient approximation (GGA), we propose a new…
Dirac cone engineering in BiSe thin films
Hosub Jin, Jung-Hwan Song, Arthur J. Freeman
Topological insulators are distinguished from normal insulators by their bulk insulating gap and odd number of surface states connecting the inverted conduction and valence bands a…
Orbital mixing and nesting in the bilayer manganites LaSrMnO
R. Saniz, M. R. Norman, A. J. Freeman
A first principles study of LaSrMnO compounds for doping levels shows that the low energy electronic structure of the majority spin ca…
Physisorption of positronium on quartz surfaces
R. Saniz, B. Barbiellini, P. M. Platzman +1
The possibility of having positronium (Ps) physisorbed at a material surface is of great fundamental interest, since it can lead to new insight regarding quantum sticking and is a…
Magneto-optics in pure and defective Ga_{1-x}Mn_xAs from first-principles
S. Picozzi, A. Continenza, M. Kim +1
The magneto-optical properties of GaMnAs including their most common defects were investigated with precise first--principles density-functional FLAPW calculations in…
Atomic size effect in impurity indued grain boundary embrittlement
W. T. Geng, A. J. Freeman, G. B. Olson
Bismuth segregated to the grain boundary in Cu is known to promote brittle fracture of this material. Recently, Schweinfest et al. reported first-principles quantum mechanical calc…
Tunable Conductivity and Conduction Mechanism in a UV light activated electronic conductor
M. I. Bertoni, T. O. Mason, J. E. Medvedeva +3
A tunable conductivity has been achieved by controllable substitution of a novel UV light activated electronic conductor. The transparent conducting oxide system H-doped Ca12-xMgxA…
First-principles characterization of ferromagnetic Mn5Ge3 for spintronic applications
S. Picozzi, A. Continenza, A. J. Freeman
In the active search for potentially promising candidates for spintronic applications, we focus on the intermetallic ferromagnetic Mn5Ge3 compound and perform accurate first-princi…
Hopping versus bulk conductivity in transparent oxides: 12CaO.7Al2O3
J. E. Medvedeva, A. J. Freeman
First-principles calculations of the mayenite-based oxide, [Ca12Al14O32]{2+}(2e-), reveal the mechanism responsible for its high conductivity. A detailed comparison of the electron…
Electronic structure and light-induced conductivity in a transparent refractory oxide
J. E. Medvedeva, A. J. Freeman, M. I. Bertoni +1
Combined first-principles and experimental investigations reveal the underlying mechanism responsible for a drastic change of the conductivity (by 10 orders of magnitude) following…
Role of structural relaxations, chemical substitutions and polarization fields on the potential line-up in [0001] wurtzite GaN/Al systems
S. Picozzi, G. Profeta, A. Continenza +2
First-principles full-potential linearized augmented plane wave (FLAPW) calculations are performed to clarify the role of the interface geometry on piezoelectric fields and on pote…
New features of dislocation structures arising from lattice discreteness
Oleg N. Mryasov, Yu. N. Gornostyrev, A. J. Freeman
New aspects of a relation between lattice and dislocation structures are examined within a physically transparent theoretical scheme. Predicted features originating from the lattic…
Magnetoelastic mechanism of spin-reorientation transitions at step-edges
A. B. Shick, Yu. N. Gornostyrev, A. J. Freeman
The symmetry-induced magnetic anisotropy due to monoatomic steps at strained Ni films is determined using results of first - principles relativistic full-potential linearized augme…