65 citations · 74 across the 6 of their papers we have counts for
7 papers
Vibrational and Electronic Properties of Np2O5 from Experimental Spectroscopy and First Principles Calculations
Binod K Rai, Shuxiang Zhou, Benjamin R. Heiner +7
High-valence actinide oxides are critical to understanding the behavior of 5f-electrons, yet their structural and electronic properties remain poorly understood due to challenges i…
Strong Effects of Interlayer Interaction on Valence-Band Splitting in Transition Metal Dichalcogenides
Garrett Benson, Viviane Zurdo Costa, Neal Border +10
Understanding the origin of valence band maxima (VBM) splitting in transition metal dichalcogenides (TMDs) is important because it governs the unique spin and valley physics in mon…
Towards the Ionizing Radiation Induced Bond Dissociation Mechanism in Oxygen, Water, Guanine and DNA Fragmentation: A Density Functional Theory Simulation
Santosh KC, Ramin Abolfath
The radiation-induced damages in bio-molecules are ubiquitous processes in radiotherapy, radio-biology and critical to space-projects. In this study we present a precise quantifica…
Predicting the phase stability of multi-component high entropy compounds
Krishna Chaitanya Pitike, Santosh KC, Markus Eisenbach +2
A generic method to estimate the relative feasibility of formation of high entropy compounds in a single phase, directly from first principles, is developed. As a first step, the r…
Self-Assembled Room Temperature Multiferroic BiFeO3-LiFe5O8 Nanocomposites
Yogesh Sharma, Radhe Agarwal, Liam Collins +11
Multiferroic materials have driven significant research interest due to their promising technological potential. Developing new room-temperature multiferroics and understanding the…
Antiferromagnetism in the van der Waals layered spin-lozenge semiconductor CrTe3
Michael A. McGuire, V. Ovidiu Garlea, Santosh KC +4
The crystallographic, magnetic, and transport properties of the van der Waals bonded, layered compound CrTe3 have been investigated on single crystal and polycrystalline materials.…