Error estimates for solid-state density-functional theory predictions: an overview by means of the ground-state elemental crystals
K Lejaeghere, V Van Speybroeck… - Critical reviews in …, 2014 - Taylor & Francis
Predictions of observable properties by density-functional theory calculations (DFT) are
used increasingly often by experimental condensed-matter physicists and materials …
used increasingly often by experimental condensed-matter physicists and materials …
Thermal properties of graphene: Fundamentals and applications
Graphene is a two-dimensional (2D) material with over 100-fold anisotropy of heat flow
between the in-plane and out-of-plane directions. High in-plane thermal conductivity is due …
between the in-plane and out-of-plane directions. High in-plane thermal conductivity is due …
Vibrational and mechanical properties of single layer MXene structures: a first-principles investigation
MXenes, carbides, nitrides and carbonitrides of early transition metals are the new members
of two dimensional materials family given with a formula of ${{\rm {M}}} _ {n+ 1} $ X n. Recent …
of two dimensional materials family given with a formula of ${{\rm {M}}} _ {n+ 1} $ X n. Recent …
Single-spin resonance in a van der Waals embedded paramagnetic defect
A plethora of single-photon emitters have been identified in the atomic layers of two-
dimensional van der Waals materials,,,,,,–. Here, we report on a set of isolated optical …
dimensional van der Waals materials,,,,,,–. Here, we report on a set of isolated optical …
Ab initio calculation of ideal strength and phonon instability of graphene under tension
Graphene-based sp 2-carbon nanostructures such as carbon nanotubes and nanofibers can
fail near their ideal strengths due to their exceedingly small dimensions. We have calculated …
fail near their ideal strengths due to their exceedingly small dimensions. We have calculated …
Temperature dependence of wavelength selectable zero-phonon emission from single defects in hexagonal boron nitride
We investigate the distribution and temperature-dependent optical properties of sharp, zero-
phonon emission from defect-based single photon sources in multilayer hexagonal boron …
phonon emission from defect-based single photon sources in multilayer hexagonal boron …
Phonon transport properties of two-dimensional group-IV materials from ab initio calculations
It has been argued that stanene has lowest lattice thermal conductivity among two-
dimensional (2D) group-IV materials because of its largest atomic mass, weakest interatomic …
dimensional (2D) group-IV materials because of its largest atomic mass, weakest interatomic …
Optical absorption and emission mechanisms of single defects in hexagonal boron nitride
NR Jungwirth, GD Fuchs - Physical review letters, 2017 - APS
We investigate the polarization selection rules of sharp zero-phonon lines (ZPLs) from
isolated defects in hexagonal boron nitride (HBN) and compare our findings with the …
isolated defects in hexagonal boron nitride (HBN) and compare our findings with the …
TiC 2: a new two-dimensional sheet beyond MXenes
MXenes are attracting attention due to their rich chemistry and intriguing properties. Here a
new type of metal–carbon-based sheet composed of transition metal centers and C2 dimers …
new type of metal–carbon-based sheet composed of transition metal centers and C2 dimers …