Zobrazeno 1 - 10
of 26
pro vyhledávání: '"Dangić, Đorđe"'
In crystalline materials, low lattice thermal conductivity is often associated with strong anharmonicity, which can cause significant deviations from the expected Lorentzian lineshape of phonon spectral functions. These deviations, occurring in an ov
Externí odkaz:
http://arxiv.org/abs/2410.13485
The recent report of near-ambient conditions superconductivity in a nitrogen-doped lutetium hydride has inspired a large number of experimental studies with contradictory results. We model from first principles the physical properties of the possible
Externí odkaz:
http://arxiv.org/abs/2305.06751
Phonon anharmonicity plays a crucial role in determining the stability and vibrational properties of high-pressure hydrides. Furthermore, strong anharmonicity can render phonon quasiparticle picture obsolete questioning standard approaches for modeli
Externí odkaz:
http://arxiv.org/abs/2303.07962
Autor:
Laranjeira, Jorge, Errea, Ion, Dangic, Dorde, Marques, Leonel, Melle-Franco, Manuel, Strutynski, Karol
Superconductivity in the new polymerized C60 fullerite clathrate doped with simple metals was investigated through density functional theory methods. The phonon dispersion curves were systematically computed for the clathrate structures containing th
Externí odkaz:
http://arxiv.org/abs/2302.06897
Experimental investigations of the phase transition in GeTe provide contradictory conclusions regarding the nature of the phase transition. Considering growing interest in technological applications of GeTe, settling these disputes is of great import
Externí odkaz:
http://arxiv.org/abs/2210.06174
Publikováno v:
Phys. Rev. B 104, 045202 (2021)
IV-VI materials are some of the most efficient bulk thermoelectric materials due to their proximity to soft-mode phase transitions, which leads to low lattice thermal conductivity. It has been shown that the lattice thermal conductivity of PbTe can b
Externí odkaz:
http://arxiv.org/abs/2101.08124
The proximity to structural phase transitions in IV-VI thermoelectric materials is one of the main reasons for their large phonon anharmonicity and intrinsically low lattice thermal conductivity $\kappa$. However, the $\kappa$ of GeTe increases at th
Externí odkaz:
http://arxiv.org/abs/2012.08414
Autor:
Querales-Flores, José D., Aguado-Puente, Pablo, Dangić, Đorđe, Cao, Jiang, Chudzinski, Piotr, Todorov, Tchavdar N., Grüning, Myrta, Fahy, Stephen, Savić, Ivana
Publikováno v:
Phys. Rev. B 101, 235206 (2020)
The temperature renormalization of the bulk band structure of a topological crystalline insulator, SnTe, is calculated using first principles methods. We explicitly include the effect of thermal-expansion-induced modification of electronic states and
Externí odkaz:
http://arxiv.org/abs/2004.11959
Ferroelectric domain walls are boundaries between regions with different polarization orientations in a ferroelectric material. Using first principles calculations, we characterize all different types of domain walls forming on ($11\bar{1}$), ($111$)
Externí odkaz:
http://arxiv.org/abs/2004.07110
Publikováno v:
Phys. Rev. B 97, 224106 (2018)
GeTe is a well-known ferroelectric and thermoelectric material that undergoes a structural phase transition from a rhombohedral to the rocksalt structure at $\sim 600-700$ K. We present a first principles approach to calculate the thermal expansion o
Externí odkaz:
http://arxiv.org/abs/1804.06790