Predicted Weyl fermions in magnetic GdBi and GdSb

2017 ◽  
Vol 31 (29) ◽  
pp. 1750217 ◽  
Author(s):  
Zhi Li ◽  
Dan-Dan Xu ◽  
Shu-Yu Ning ◽  
Haibin Su ◽  
Toshiaki Iitaka ◽  
...  
Keyword(s):  
First Principles ◽  
Electronic Structures ◽  
Topological Charge ◽  
Local Density ◽  
Chiral Anomaly ◽  
First Principles Calculations ◽  
Rotation Symmetry ◽  
Band Crossing ◽  
Crossing Point ◽  
Weyl Fermions

Motivated by the chiral anomaly steering negative longitudinal magnetoresistance in GdBiPt under external magnetic field, we studied the electronic structures of GdBi with paramagnetism, antiferromagnetism and ferromagnetism by first-principles calculations with modified Becke and Johnson local density approximation plus Hubbard [Formula: see text]. Our calculated results reveal that paramagnetic GdBi is semiconducting, while the antiferromagnetic GdBi is a topological nontrivial compensation metal. We also predict the presence of a pair of Weyl fermions in ferromagnetic GdBi and GdSb. The band crossing along the direction of magnetization is protected by the fourfold rotation symmetry, and the topological charge associating with each [Formula: see text] band crossing point is [Formula: see text].

Structural Phase Transition and Electronic Properties of MgCe under High Pressure from First-Principles Calculations

2014 ◽  
Vol 577 ◽  
pp. 102-107
Author(s):  
Qiu Xiang Liu ◽  
De Ping Lu ◽  
Rui Jun Zhang ◽  
Lei Lu ◽  
Shi Fang Xie
Keyword(s):  
Phase Transition ◽  
Ground State ◽  
First Principles ◽  
Electronic Structures ◽  
Density Functional ◽  
High Pressures ◽  
Local Density ◽  
Structural Phase ◽  
First Principles Calculations ◽  
Functional Theory

The structural stability of MgCe under high pressures has been investigated by using the first-principles plane-wave pseudopotential density functional theory within the local density approximation (LDA). The obtained results predict that MgCe in the Ba structure is predicted to be the most stable structure corresponding to the ground state, because of lowest total energy. MgCe undergoes a pressure-induced phase transition from the Ba structure to B32 structure at 36 GPa. And no further transition is found up to 120 GPa. In addition, the electronic structures of four structures of MgCe are also calculated and discussed.

Magnetism and electronic structures of bismuth (stannum) films at the CrI3 (CrBr3) interface

2021 ◽  
Vol 23 (7) ◽  
pp. 4255-4261
Author(s):  
Li Chen ◽  
Chuan Jiang ◽  
Maoyou Yang ◽  
Tao Hu ◽  
Yan Meng ◽  
...  
Keyword(s):  
First Principles ◽  
Electronic Structures ◽  
First Principles Calculations

From first-principles calculations, the magnetism and electronic structures of bilayer bismuth (stannum) films at the monolayer CrI3 (CrBr3) interface are studied.

Structural, elastic and thermodynamic properties of A15-type compounds V3X (X = Ir, Pt and Au) from first-principles calculations

2016 ◽  
Vol 30 (35) ◽  
pp. 1650414 ◽  
Author(s):  
Mingliang Wang ◽  
Zhe Chen ◽  
Dong Chen ◽  
Cunjuan Xia ◽  
Yi Wu
Keyword(s):  
Thermodynamic Properties ◽  
Debye Temperature ◽  
First Principles ◽  
Density Functional ◽  
Coefficient Of Thermal Expansion ◽  
Local Density ◽  
Debye Model ◽  
First Principles Calculations ◽  
Generalized Gradient ◽  
Experimental Values

The structural, elastic and thermodynamic properties of the A15 structure V3Ir, V3Pt and V3Au were studied using first-principles calculations based on the density functional theory (DFT) within generalized gradient approximation (GGA) and local density approximation (LDA) methods. The results have shown that both GGA and LDA methods can process the structural optimization in good agreement with the available experimental parameters in the compounds. Furthermore, the elastic properties and Debye temperatures estimated by LDA method are typically larger than the GGA methods. However, the GGA methods can make better prediction with the experimental values of Debye temperature in V3Ir, V3Pt and V3Au, signifying the precision of the calculating work. Based on the E–V data derived from the GGA method, the variations of the Debye temperature, coefficient of thermal expansion and heat capacity under pressure ranging from 0 GPa to 50 GPa and at temperature ranging from 0 K to 1500 K were obtained and analyzed for all compounds using the quasi-harmonic Debye model.

Probing the electronic structures of Con (n = 1–5) clusters on γ-Al2O3 surfaces using first-principles calculations

2017 ◽  
Vol 19 (5) ◽  
pp. 3679-3687 ◽  
Author(s):  
Tao Yang ◽  
Masahiro Ehara
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Electronic Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
First Principles Calculations ◽  
Functional Theory

Using density functional theory calculations, we discussed the geometric and electronic structures and nucleation of small Co clusters on γ-Al2O3(100) and γ-Al2O3(110) surfaces.

Stability and Structures of Constitutional Defects in Nonstoichiometric Intermetallic Compounds by First-Principles Calculations

2005 ◽  
Vol 475-479 ◽  
pp. 3111-3114
Author(s):  
Masataka Mizuno ◽  
Hideki Araki ◽  
Yasuharu Shirai
Keyword(s):  
Intermetallic Compounds ◽  
First Principles ◽  
Electronic Structures ◽  
Stoichiometric Composition ◽  
Electronic Structure Calculations ◽  
First Principles Calculations ◽  
Compositional Dependence ◽  
Wide Range ◽  
Formation Energies ◽  
Structure Calculations

Some of intermetallic compounds exist in a wide range of concentration around the stoichiometric composition. First-principles electronic structure calculations have been performed for constitutional defects in non-stoichiometric CoAl and CoTi in order to investigate their stabilities and structural relaxations induced by constitutional defects. For the evaluation of stabilities of constitutional defects, the compositional dependence curves both of formation energies and of lattice parameters are obtained by the calculations employing supercells in various sizes. The lattice relaxations around constitutional defects are discussed by analyzing the change in electronic structures induced by constitutional defects.

First-Principles Calculations of Titanium Dopants in Alumina

2005 ◽  
Vol 475-479 ◽  
pp. 3095-3098
Author(s):  
Katsuyuki Matsunaga ◽  
Teruyasu Mizoguchi ◽  
Atsutomo Nakamura ◽  
Takahisa Yamamoto ◽  
Yuichi Ikuhara
Keyword(s):  
Band Gap ◽  
First Principles ◽  
Electronic Structures ◽  
First Principles Calculations ◽  
Pseudopotential Calculations ◽  
Formation Energies

First-principles pseudopotential calculations were performed to investigate atomic and electronic structures of titanium (Ti) dopants in alumina (Al2O3). It was found that a substitutional Ti3+ defect induced an extra level occupied by one electron within the band gap of Al2O3. When two or more substitutional Ti3+ defects were located closely to each other, the defect-induced levels exhibited strong bonding interactions, and their formation energies decreased with increasing numbers of Ti3+ defects. This indicates that association and clustering of substitutional Ti3+ defects in Al2O3 can take place due to the interaction of the defect-induced levels.

First-Principles Investigation on Elastic Constants of TiN under High Pressure

2013 ◽  
Vol 802 ◽  
pp. 109-113
Author(s):  
Kittiya Prasert ◽  
Pitiporn Thanomngam ◽  
Kanoknan Sarasamak
Keyword(s):  
Elastic Constants ◽  
First Principles ◽  
Local Density ◽  
Ambient Pressure ◽  
Lattice Parameter ◽  
First Principles Calculations ◽  
Generalized Gradient ◽  
Generalized Gradient Approximation ◽  
Shear Distortion ◽  
Calculated Lattice Parameter

Elastic constants of NaCl-type TiN under pressure were investigated by first-principles calculations within both local density approximation (LDA) and Perdew-Burke-Ernzerhof generalized-gradient approximation (PBE-GGA). At ambient pressure, the calculated lattice parameter, bulk modulus, and elastic constants of NaCl-type TiN are in well agreement with other available values. Under pressure, all elastic constants,C11,C12, andC44, are found to increase with pressure.C11, which is related to the longitudinal distortion, increases rapidly with pressure whileC12andC44which are related to the transverse and shear distortion, respectively, are much less sensitive to pressure.

Intriguing electronic structures and optical properties of two-dimensional van der Waals heterostructures of Zr2CT2 (T = O, F) with MoSe2 and WSe2

2018 ◽  
Vol 6 (11) ◽  
pp. 2830-2839 ◽  
Author(s):  
Gul Rehman ◽  
S. A. Khan ◽  
B. Amin ◽  
Iftikhar Ahmad ◽  
Li-Yong Gan ◽  
...  
Keyword(s):  
Optical Properties ◽  
Material Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Van Der Waals ◽  
Transition Metal Dichalcogenides ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Van Der Waals Heterostructures ◽  
Metal Dichalcogenides

Based on (hybrid) first-principles calculations, material properties (structural, electronic, vibrational, optical, and photocatalytic) of van der Waals heterostructures and their corresponding monolayers (transition metal dichalcogenides and MXenes) are investigated.

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