325 citations · 2.2k across the 70 of their papers we have counts for
8 papers · 1 filter
A complete description of the magnetic ground state in spinel vanadates
Jyoti Krishna, N. Singh, S. Shallcross +4
Capturing the non-collinear magnetic ground state of the spinel vanadates AVO (A= Mn, Fe and Co) remains an outstanding challenge for state-of-the-art ab-initio methods. We…
Spectrum for non-magnetic Mott insulators from power functional within Reduced Density Matrix Functional Theory
Y. Shinohara, S. Sharma, S. Shallcross +3
A fully first principles theory capable of treating strongly correlated solids remains the outstanding challenge of modern day materials science. This is exemplified by the transit…
Spectral density and metal-insulator phase transition in Mott insulators within RDMFT
S. Sharma, J. K. Dewhurst, S. Shallcross +1
We present a method for calculating the spectrum of periodic solids within reduced density matrix functional theory. This method is validated by a detailed comparison of the angula…
Doping induced metal-insulator phase transition in NiO
Y. Shinohara, S. Sharma, J. K. Dewhurst +3
The insulator to metal phase transition in NiO is studied within the framework of reduced density matrix functional theory and density functional theory. We find that the spectral…
Multiplicity of solutions to GW-type approximations
F. Tandetzky, J. K. Dewhurst, S. Sharma +1
We show that the equations underlying the approximation have a large number of solutions. This raises the question: which is the physical solution? We provide two theorems whi…
Anisotropic Exchange Interaction between Non-magnetic Europium Cations in Eu_2O_3
G. Concas, J. K. Dewhurst, A. Sanna +2
The electronic structure of the cubic and (high pressure) hexagonal phases of Eu2O3 have been investigated by mean of full potential linearized augmented plane wave calculations, w…