scholarly journals Magnetic crystalline-symmetry-protected axion electrodynamics and field-tunable unpinned Dirac cones in EuIn2As2

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
S. X. M. Riberolles ◽  
T. V. Trevisan ◽  
B. Kuthanazhi ◽  
T. W. Heitmann ◽  
F. Ye ◽  
...  
Keyword(s):  
Density Functional ◽  
Surface States ◽  
Antiferromagnetic Order ◽  
Functional Theory ◽  
Magnetic Symmetry ◽  
Integer Quantum ◽  
Symmetry Protected ◽  
Topological Crystalline Insulator ◽  
Low Symmetry ◽  
Crystalline Symmetry

AbstractKnowledge of magnetic symmetry is vital for exploiting nontrivial surface states of magnetic topological materials. EuIn2As2 is an excellent example, as it is predicted to have collinear antiferromagnetic order where the magnetic moment direction determines either a topological-crystalline-insulator phase supporting axion electrodynamics or a higher-order-topological-insulator phase with chiral hinge states. Here, we use neutron diffraction, symmetry analysis, and density functional theory results to demonstrate that EuIn2As2 actually exhibits low-symmetry helical antiferromagnetic order which makes it a stoichiometric magnetic topological-crystalline axion insulator protected by the combination of a 180∘ rotation and time-reversal symmetries: $${C}_{2}\times {\mathcal{T}}={2}^{\prime}$$ C 2 × T = 2 ′ . Surfaces protected by $${2}^{\prime}$$ 2 ′ are expected to have an exotic gapless Dirac cone which is unpinned to specific crystal momenta. All other surfaces have gapped Dirac cones and exhibit half-integer quantum anomalous Hall conductivity. We predict that the direction of a modest applied magnetic field of μ0H ≈ 1 to 2 T can tune between gapless and gapped surface states.

scholarly journals Strain-tuning of Dirac states at the SnTe (001) surface

2015 ◽  
Author(s):  
Matthias Drüppel ◽  
Peter Kruger ◽  
Michael Rohlfing
Keyword(s):  
Density Functional Theory ◽  
Time Reversal ◽  
Density Functional ◽  
Displacement Vector ◽  
Surface States ◽  
Functional Theory ◽  
Bulk Properties ◽  
Invariant Points ◽  
Topological Crystalline Insulator ◽  
Crystalline Symmetry

The topological crystalline insulator SnTe belongs to the recently discovered class of materials in which a crystalline symmetry ensures the existence of topologically protected Dirac like surface states. In contrast to topological insulators, this symmetry can be broken via deformations of the crystal. This opens up new possibilities of manipulating the Dirac states and inducing a controllable gap. Here, we have employed density-functional theory to investigate the response of the Dirac states to lattice deformations [1]. The (001) surface exhibits four Dirac cones which lie at non-time-reversal-invariant points close to X, along the projection of the (110) and (110) mirror planes. Our calculations show that a gap of up to approx 30 meV can be introduced via lattice deformations that break at least one of these mirror symmetries. Remarkably, distortions at the surface only can already open up the gap, even though bulk properties are not changed. The gap is formed at either all four or just two cones, depending on the direction of the displacement vector, making it possible to create a state where gaped and non-gaped Dirac cones coexist. Notably, if the whole slab is distorted, bulk bands are being pushed into the gap making the whole system metallic. [1] M. Drüppel et al, Phys. Rev. B 90, 155312 (2014)

Magnetism and Half-Metallicity in (100) Surface of Inverse Heusler Mn2CoSb

2014 ◽  
Vol 1015 ◽  
pp. 377-380
Author(s):  
Tao Chen ◽  
Ying Chen ◽  
Yin Zhou ◽  
Hong Chen
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
First Principles ◽  
Heusler Alloy ◽  
Density Functional ◽  
Magnetic Moments ◽  
Surface States ◽  
First Principles Calculations ◽  
Half Metallicity ◽  
Functional Theory

Using the first-principles calculations within density functional theory (DFT), we investigated the electronic and magnetic properties of (100) surface of inverse Heusler alloy Mn2CoSb with five different terminations. Our work reveals that the surface Mn atom moves to vacuum while surface Co atom moves to slab. Moreover, duo to the reason that the surface atom lost half of the nearest atoms with respect to the bulk phase, resulting in the decrease of hybridization, the atom-resolved spin magnetic moments of surface atoms are enhanced. Further investigation on DOS and PDOS showed that half-metallicity was preserved only in SbSb-termination while was destroyed in MnCo-, MnSb-, MnMn-, and CoCo-termination due to the appearance of surface states.

scholarly journals Nucleus-independent chemical shift profiles along the intrinsic distortion path for Jahn-Teller active molecules. Study on cyclopentadienyl radical and cobaltocene

2015 ◽  
Vol 80 (7) ◽  
pp. 877-888 ◽  
Author(s):  
Ljubica Andjelkovic ◽  
Marko Peric ◽  
Matija Zlatar ◽  
Maja Gruden-Pavlovic
Keyword(s):  
Density Functional ◽  
Chemical Shifts ◽  
High Symmetry ◽  
Functional Theory ◽  
Aromatic Character ◽  
Nucleus Independent Chemical Shift ◽  
Jahn Teller ◽  
Cyclopentadienyl Radical ◽  
Cyclopentadienyl Anion ◽  
Low Symmetry

The aromatic/antiaromatic behavior of the cyclopentadienyl anion (Cp-), bis(?5-cyclopentadienyl)iron(II) (Fe(Cp)2), as well as of the Jahn-Teller (JT) active cyclopentadienyl radical (Cp?) and bis(?5-cyclopentadienyl)cobalt(II) (Co(Cp)2) has been investigated using Density Functional Theory (DFT) calculations of the Nuclear Independent Chemical Shifts (NICS). According to the NICS values, pentagon ring in Fe(Cp)2 is more aromatic than isolated Cp-. The NICS parameters have been scanned along the Intrinsic Distortion Path (IDP) for Cp? and Co(Cp)2 showing antiaromaticity, which decreases with increasing deviation from high symmetry D5h to low symmetry (LS) C2v. Changes in the NICS values along the IDP revealed that Co(Cp)2 in the LS nuclear arrangement has aromatic character, in contrast to the case of Cp?

scholarly journals Effect of Point Defects on Electronic Properties and Structure of Talc (001) Surface by First Principles

Minerals ◽  
2022 ◽  
Vol 12 (1) ◽  
pp. 69
Author(s):  
Xindi Ma ◽  
Huicong Du ◽  
Ping Lan ◽  
Jianhua Chen ◽  
Lihong Lan
Keyword(s):  
Electronic Properties ◽  
Density Functional ◽  
Surface States ◽  
State Density ◽  
Functional Theory ◽  
Vacancy Defects ◽  
Impurity Atoms ◽  
Electron State Density ◽  
Calculation Results ◽  
Impurity Defects

The surface structure and electronic properties of Mg vacancy defects on talc (001) and impurity defects with Fe, Mn, Ni, Al, and Ca replacing Mg atoms were calculated by using density functional theory. The calculation results show that the order of impurity substitution energy is Mn < Ni < Al < Ca < Fe. This indicates that Fe impurity defects are most easily formed in talc crystals. The covalent bonding between Si atoms and reactive oxygen atoms adjacent to impurity atoms is weakened and the ionic property is enhanced. The addition of Fe, Mn, and Ni atoms makes the surface of talc change from an insulator to a semiconductor and enhances its electrical conductivity. The analysis of electron state density shows that surface states composed of impurity atoms 4S orbital appear near the Fermi level.

scholarly journals Band Positions of Anatase (001) and (101) Surfaces in Contact with Water from Density Functional Theory

2020 ◽  
Author(s):  
Julian Geiger ◽  
Michiel Sprik ◽  
Matthias May
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Surface Chemistry ◽  
Density Functional ◽  
Surface States ◽  
Adsorbed Water ◽  
Intermediate Water ◽  
Functional Theory ◽  
Degree Of Dissociation ◽  
Transfer Processes

Titanium dioxide in the anatase configuration plays an increasingly important role for photo(electro)catalytic applications due to its superior electronic properties when compared to rutile. In aqueous environments, the surface chemistry and energetic band positions upon contact with water determine charge-transfer processes over solid--solid or solid--electrolyte interfaces. Here, we study the interaction of anatase (001) and (101) surfaces with water and the resulting energetic alignment by means of hybrid density functional theory. While the alignment of band positions favours charge-transfer processes between the two facets for the pristine surfaces, we find the magnitude of this underlying driving force to crucially depend on water coverage and degree of dissociation. It can be largely alleviated for intermediate water coverages. Surface states and their passivation by dissociatively adsorbed water play an important role here. Our results suggest that anatase band positions can be controlled over a range of almost one eV via its surface chemistry.

scholarly journals Chirality and Magnetocaloricity in GdFeTeO6 as Compared to GdGaTeO6

Materials ◽  
2021 ◽  
Vol 14 (20) ◽  
pp. 5954
Author(s):  
Elena Zvereva ◽  
Tatyana Vasilchikova ◽  
Maria Evstigneeva ◽  
Angelica Tyureva ◽  
Vladimir Nalbandyan ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Density Functional ◽  
Rietveld Method ◽  
Density Functional Theory Calculations ◽  
Antiferromagnetic Order ◽  
Functional Theory ◽  
Paramagnetic Behavior ◽  
Weakly Coupled ◽  
Type Crystal

GdFeTeO6 and GdGaTeO6 have been prepared and their structures refined by the Rietveld method. Both are superstructures of the rosiaite type (space group ). Their thermodynamic properties have been investigated by means of magnetization M and specific heat Cp measurements, evidencing the formation of the long-range antiferromagnetic order at TN = 2.4 K in the former compound and paramagnetic behavior down to 2 K in the latter compound. Large magnetocaloric effect allows considering GdFeTeO6 for the magnetic refrigeration at liquid hydrogen stage. Density functional theory calculations produce estimations of leading Gd–Gd, Gd–Fe and Fe–Fe interactions suggesting unique chiral 120° magnetic structure of Fe3+ (S = 5/2) moments and Gd3+ (J = 7/2) moments rotating in opposite directions (clockwise/anticlockwise) within weakly coupled layers of the rosiaite type crystal structure.

scholarly journals Three-Dimensional Topological States of Phonons with Tunable Pseudospin Physics

Research ◽  
2019 ◽  
Vol 2019 ◽  
pp. 1-8 ◽  
Author(s):  
Yizhou Liu ◽  
Yong Xu ◽  
Wenhui Duan
Keyword(s):  
Degrees Of Freedom ◽  
Three Dimensional ◽  
Surface States ◽  
Phonon Transport ◽  
Efficient Control ◽  
Topological States ◽  
Topological Surface ◽  
Symmetry Protected ◽  
Energy Information ◽  
Crystalline Symmetry

Efficient control of phonons is crucial to energy-information technology, but limited by the lacking of tunable degrees of freedom like charge or spin. Here we suggest to utilize crystalline symmetry-protected pseudospins as new quantum degrees of freedom to manipulate phonons. Remarkably, we reveal a duality between phonon pseudospins and electron spins by presenting Kramers-like degeneracy and pseudospin counterparts of spin-orbit coupling, which lays the foundation for “pseudospin phononics”. Furthermore, we report two types of three-dimensional phononic topological insulators, which give topologically protected, gapless surface states with linear and quadratic band degeneracies, respectively. These topological surface states display unconventional phonon transport behaviors attributed to the unique pseudospin-momentum locking, which are useful for phononic circuits, transistors, antennas, etc. The emerging pseudospin physics offers new opportunities to develop future phononics.

Sign in / Sign up

Export Citation Format

Share Document