Accurate critical pressures for structural phase transitions of group IV, III-V, and II-VI compounds from the SCAN density functional
Most of the group IV, III-V, and II-VI compounds crystallize in semiconductor structures under
ambient conditions. Upon application of pressure, they undergo structural phase transitions …
ambient conditions. Upon application of pressure, they undergo structural phase transitions …
First-principles study of the structure, electronic, magnetic and elastic properties of half-Heusler compounds LiXGe (X= Ca, Sr and Ba)
JS Zhao, Q Gao, L Li, HH Xie, XR Hu, CL Xu, JB Deng - Intermetallics, 2017 - Elsevier
We first investigate the structural, electronic and magnetic properties of half-Heusler
compounds LiXGe (X= Ca, Sr and Ba), by using the first-principles calculations within full …
compounds LiXGe (X= Ca, Sr and Ba), by using the first-principles calculations within full …
Insight into the optoelectronic, and thermoelectric properties for zinc-based tmcs: first principle-based study
In the present study, a comparative investigation was carried out related to the structural,
optical, electronic, and thermoelectric nature of three different structural phases for Zinc …
optical, electronic, and thermoelectric nature of three different structural phases for Zinc …
Electronic transport properties of two-dimensional tetragonal zinc chalcogenides
Y Zhu, S Meng, J Zhou - Physical Chemistry Chemical Physics, 2023 - pubs.rsc.org
The electronic transport properties of two-dimensional (2D) tetragonal ZnX (X= S, Se)
monolayers have been studied using density functional theory (DFT) and non-equilibrium …
monolayers have been studied using density functional theory (DFT) and non-equilibrium …
Thermomechanical, electronic and thermodynamic properties of ZnS cubic polymorphs: An ab initio investigation on the zinc-blende–rock-salt phase transition
G Ulian, G Valdrè - … B: Structural Science, Crystal Engineering and …, 2019 - journals.iucr.org
In the present work, an extensive and detailed theoretical investigation is reported on the
thermomechanical, electronic and thermodynamic properties of zinc-blende (sphalerite, zb …
thermomechanical, electronic and thermodynamic properties of zinc-blende (sphalerite, zb …
Vibrational and thermal properties of Zn (, Te): Density functional theory (LDA and GGA) versus experiment
We calculated the phonon dispersion relations of ZnX (X= Se, Te) employing ab initio
techniques. These relations have been used to evaluate the temperature dependence of the …
techniques. These relations have been used to evaluate the temperature dependence of the …
Electronic structure and magnetism in full-Heusler compound Mn2ZnGe
XP Wei, XR Hu, B Liu, Y Lei, H Deng, MK Yang… - Journal of magnetism …, 2011 - Elsevier
The first-principle calculations within density functional theory are used to investigate the
electronic structure and magnetism of the Mn2ZnGe Heusler alloy with CuHg2Ti-type …
electronic structure and magnetism of the Mn2ZnGe Heusler alloy with CuHg2Ti-type …
Anisotropic Thermal Transport in Organic–Inorganic Hybrid Crystal β-ZnTe(en)0.5
By using the interatomic potential derived from ab initio simulations, equilibrium molecular
dynamics simulations using the Green–Kubo relation were carried out to study the elastic …
dynamics simulations using the Green–Kubo relation were carried out to study the elastic …
First principles studies of band structure and electronic properties of ZnSe
The structural and electronic properties of semiconductor ZnSe are investigated by
performing first principles calculations using density functional theory (DFT). The exchange …
performing first principles calculations using density functional theory (DFT). The exchange …
Deviatoric stress-induced quasi-reconstructive phase transition in ZnTe
Understanding phase evolutions and the underlying mechanism under external stimuli is of
fundamental importance for novel material discovery. Herein, combining angular dispersive …
fundamental importance for novel material discovery. Herein, combining angular dispersive …