scholarly journals First-principles perturbative computation of phonon properties of insulators in finite electric fields

2006 ◽  
Vol 74 (5) ◽  
Author(s):  
Xinjie Wang ◽  
David Vanderbilt
Keyword(s):  
Electric Fields ◽  
First Principles ◽  
Phonon Properties

scholarly journals Interface-induced sign reversal of the anomalous Hall effect in magnetic topological insulator heterostructures

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Fei Wang ◽  
Xuepeng Wang ◽  
Yi-Fan Zhao ◽  
Di Xiao ◽  
Ling-Jie Zhou ◽  
...  
Keyword(s):  
Hall Effect ◽  
Electric Fields ◽  
First Principles ◽  
Berry Phase ◽  
Condensed Matter ◽  
Anomalous Hall Effect ◽  
First Principles Calculations ◽  
Sign Reversal ◽  
Berry Curvature ◽  
Topological Materials

AbstractThe Berry phase picture provides important insights into the electronic properties of condensed matter systems. The intrinsic anomalous Hall (AH) effect can be understood as the consequence of non-zero Berry curvature in momentum space. Here, we fabricate TI/magnetic TI heterostructures and find that the sign of the AH effect in the magnetic TI layer can be changed from being positive to negative with increasing the thickness of the top TI layer. Our first-principles calculations show that the built-in electric fields at the TI/magnetic TI interface influence the band structure of the magnetic TI layer, and thus lead to a reconstruction of the Berry curvature in the heterostructure samples. Based on the interface-induced AH effect with a negative sign in TI/V-doped TI bilayer structures, we create an artificial “topological Hall effect”-like feature in the Hall trace of the V-doped TI/TI/Cr-doped TI sandwich heterostructures. Our study provides a new route to create the Berry curvature change in magnetic topological materials that may lead to potential technological applications.

Jahn-Teller effect in the phonon properties of defective SrTiO3from first principles

2012 ◽  
Vol 85 (17) ◽  
Author(s):  
Robert Evarestov ◽  
Evgeny Blokhin ◽  
Denis Gryaznov ◽  
Eugene A. Kotomin ◽  
Rotraut Merkle ◽  
...  
Keyword(s):  
First Principles ◽  
Teller Effect ◽  
Jahn Teller ◽  
Jahn Teller Effect ◽  
Phonon Properties

AB INITIO STUDY OF PHONON DISPERSION AND ELASTIC PROPERTIES OF L12 INTERMETALLICS Ti3Al AND Y3Al

2013 ◽  
Vol 27 (30) ◽  
pp. 1350224 ◽  
Author(s):  
N. ARIKAN ◽  
M. ERSEN ◽  
H. Y. OCAK ◽  
A. İYIGÖR ◽  
A. CANDAN ◽  
...  
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Phonon Dispersion ◽  
High Symmetry ◽  
Generalized Gradient ◽  
Pressure Derivative ◽  
Phonon Dispersion Curves ◽  
Lattice Constants ◽  
Density Functional Perturbation Theory ◽  
Phonon Properties

In this paper, the structural, elastic and phonon properties of Ti 3 Al and Y 3 Al in L1 2( Cu 3 Al ) phase are studied by performing first-principles calculations within the generalized gradient approximation. The calculated lattice constants, static bulk moduli, first-order pressure derivative of bulk moduli and elastic constants for both compounds are reported. The phonon dispersion curves along several high-symmetry lines at the Brillouin zone, together with the corresponding phonon density of states, are determined using the first-principles linear-response approach of the density functional perturbation theory. Temperature variations of specific heat in the range of 0–500 K are obtained using the quasi-harmonic model.

Stable structure of platinum carbides: A first principles investigation on the structure, elastic, electronic and phonon properties

2011 ◽  
Vol 129 (3) ◽  
pp. 816-822 ◽  
Author(s):  
Venu Mankad ◽  
Nikita Rathod ◽  
Sanjay D. Gupta ◽  
Sanjeev K. Gupta ◽  
Prafulla K. Jha
Keyword(s):  
First Principles ◽  
Stable Structure ◽  
Phonon Properties

First-principles study on electronic responses of a C60 molecule to external electric fields

2007 ◽  
Vol 342 (1-3) ◽  
pp. 135-140 ◽  
Author(s):  
Shigeru Tsukamoto ◽  
Tomonobu Nakayama ◽  
Masakazu Aono
Keyword(s):  
Electric Fields ◽  
First Principles ◽  
External Electric Fields ◽  
First Principles Study

Effects of biaxial tensile strain on the first-principles-driven thermal conductivity of buckled arsenene and phosphorene

2018 ◽  
Vol 20 (43) ◽  
pp. 27611-27620 ◽  
Author(s):  
Armin Taheri ◽  
Carlos Da Silva ◽  
Cristina H. Amon
Keyword(s):  
Thermal Conductivity ◽  
First Principles ◽  
Tensile Strain ◽  
2D Materials ◽  
Two Dimensional ◽  
First Principles Study ◽  
Biaxial Tensile ◽  
Biaxial Tensile Strain ◽  
Phonon Properties

A first-principles study is conducted to investigate the effect of biaxial tensile strain on phonon properties and thermal conductivity of buckled phosphorene and arsenene, novel two-dimensional (2D) materials of group-VA.

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