160 citations · 1.2k across the 46 of their papers we have counts for
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Topological band structure transitions in honeycomb antimonene as function of buckling
Santosh Kumar Radha, Walter R. L. Lambrecht
The electronic band topology of monolayer -Sb (antimonene) is studied from the flat honeycomb to the equilibrium buckled structure using first-principles calculations and analyz…
Computational Study of Electron Paramagnetic Resonance Spectra for Li and Ga Vacancies in LiGaO2
Dmitry Skachkov, Walter Lambrecht, Klichchupong Dabsamut +1
A computational study of the Electron Paramagnetic Resonance (EPR) -tensors and hyperfine tensors of Li and Ga vacancies in LiGaO is presented. Density Functinal Theory (DFT…
Understanding the crystallographic phase relations in alkali-trihalogeno-germanate perovskites in terms of ferroelectric or antiferroelectric arrangements of the tetrahedral GeX units
Santosh Kumar Radha, Walter R. L. Lambrecht
The alkali-trihalogeno-germanates AGeX with A a large single positive ion such as Rb, Cs, or organic radicals such as methyl ammonium (MA), and X a halogen (I, Br, Cl, F) along…
First-principles study of point defects in LiGaO2
Adisak Boonchun, Klichchupong Dabsamut, Walter R. L. Lambrecht
The native point defects are studied in LiGaO2 using hybrid functional calculations. We find that the relative energy of formation of the cation vacancies and the cation antisite d…
Questaal: a package of electronic structure methods based on the linear muffin-tin orbital technique
Dimitar Pashov, Swagata Acharya, Walter R. L. Lambrecht +5
This paper summarises the theory and functionality behind Questaal, an open-source suite of codes for calculating the electronic structure and related properties of materials from…
Quasiparticle self-consistent band structures of Mg-IV-N compounds: the role of semicore states
Sai Lyu, Walter R. L. Lambrecht
We present improved band structure calculations of the Mg-IV-N compounds in the quasiparticle self-consistent approximation. Compared to previous calculations (Phys. Rev.…