290 citations · 2.4k across the 52 of their papers we have counts for
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Coexistence pressure for a martensitic transformation from theory and experiment: revisiting the bcc-hcp transition of iron under pressure
Nikolai A. Zarkevich, Duane D. Johnson
The coexistence pressure of two phases is a well-defined point at fixed temperature. In experiment, however, due to non-hydrostatic stresses and a stress-dependent potential energy…
A new spin gapless semiconductor: quaternary Heusler CoFeCrGa alloy
Lakhan Bainsla, A. I. Mallick, M. Manivel Raja +5
Despite a plethora of materials suggested for spintronic applications, a new class of materials has emerged, namely spin gapless semiconductors (SGS), that offers potentially more…
Nudged-elastic band method with two climbing images: finding transition states in complex energy landscapes
Nikolai A. Zarkevich, Duane D. Johnson
The nudged-elastic band (NEB) method is modified with concomitant two climbing images (C2-NEB) to find a transition state (TS) in complex energy landscapes, such as those with serp…
Green's function multiple-scattering theory with a truncated basis set: An Augmented-KKR formalism
Aftab Alam, Suffian N. Khan, Andrei Smirnov +2
Korringa-Kohn-Rostoker (KKR) Green's function, multiple-scattering theory is an efficient site-centered, electronic-structure technique for addressing an assembly of scatterers…
What is the stable atomic structure of NiTi austenite?
Nikolai A. Zarkevich, Duane D. Johnson
Nitinol (NiTi), the most widely used shape-memory alloy, exhibits an austenite phase that has yet to be identified. The usually assumed austenite structure is cubic B2, which has i…
Fermi surfaces and Phase Stability of Ba(FeM)As (M=Co, Ni, Cu, Zn)
Suffian Khan, Aftab Alam, Duane Johnson
BaFeAs with transition-metal doping exhibits a variety of rich phenomenon from coupling of structure, magnetism, and superconductivity. Using density functional theory, we…