Design and exploration of semiconductors from first principles: A review of recent advances
Recent first-principles approaches to semiconductors are reviewed, with an emphasis on
theoretical insight into emerging materials and in silico exploration of as-yet-unreported …
theoretical insight into emerging materials and in silico exploration of as-yet-unreported …
The new nitrides: Layered, ferroelectric, magnetic, metallic and superconducting nitrides to boost the GaN photonics and electronics eco-system
The nitride semiconductor materials GaN, AlN, and InN, and their alloys and
heterostructures have been investigated extensively in the last 3 decades, leading to several …
heterostructures have been investigated extensively in the last 3 decades, leading to several …
Valence electron concentration as an indicator for mechanical properties in rocksalt structure nitrides, carbides and carbonitrides
K Balasubramanian, SV Khare, D Gall - Acta Materialia, 2018 - Elsevier
First-principles calculations are employed to determine the mechanical properties of rock-
salt structure binary and ternary transition metal nitrides, carbides, and carbonitrides from …
salt structure binary and ternary transition metal nitrides, carbides, and carbonitrides from …
Transition-metal-nitride-based thin films as novel energy harvesting materials
The last few years have seen a rise in the interest in early transition-metal and rare-earth
nitrides, primarily based on ScN and CrN, for energy harvesting by thermoelectricity and …
nitrides, primarily based on ScN and CrN, for energy harvesting by thermoelectricity and …
Energetics of point defects in rocksalt structure transition metal nitrides: Thermodynamic reasons for deviations from stoichiometry
K Balasubramanian, SV Khare, D Gall - Acta Materialia, 2018 - Elsevier
First principle calculations of point defect formation energies in group 3–6 transition metal
(Me) nitrides MeN x are employed to explain the thermodynamic reasons for the large …
(Me) nitrides MeN x are employed to explain the thermodynamic reasons for the large …
Reversal of Band-Ordering Leads to High Hole Mobility in Strained p-type Scandium Nitride
Low hole mobility of nitride semiconductors is a significant impediment to realizing their high-
efficiency device applications. Scandium nitride (ScN), an emerging rocksalt indirect band …
efficiency device applications. Scandium nitride (ScN), an emerging rocksalt indirect band …
[HTML][HTML] Optical constants and band gap of wurtzite Al1− xScxN/Al2O3 prepared by magnetron sputter epitaxy for scandium concentrations up to x= 0.41
Wurtzite Al 1− x Sc x N thin films with scandium Sc concentrations up to x= 0.41 were
prepared by reactive pulsed DC magnetron co-sputtering at heater temperatures between …
prepared by reactive pulsed DC magnetron co-sputtering at heater temperatures between …
: Quasiparticle self-consistent with ladder diagrams in
B Cunningham, M Grüning, D Pashov… - Physical Review B, 2023 - APS
We present an extension of the quasiparticle self-consistent GW approximation (QS GW)[T.
Kotani, Phys. Rev. B 76, 165106 (2007) 10.1103/PhysRevB. 76.165106] to include vertex …
Kotani, Phys. Rev. B 76, 165106 (2007) 10.1103/PhysRevB. 76.165106] to include vertex …
Zirconium nitride: A viable candidate for photonics and plasmonics?
P Patsalas - Thin Solid Films, 2019 - Elsevier
Recently, transition metal nitrides received attention as potential alternative materials for
plasmonics due to their high electron conductivity and mobility, high melting point, chemical …
plasmonics due to their high electron conductivity and mobility, high melting point, chemical …