اشترك بالحزمة الذهبية واحصل على وصول غير محدود شمرا أكاديميا
تسجيل مستخدم جديدPeierls distortion, magnetism, and high hardness of manganese tetraboride
304
0
0.0
(
0
)
اسأل ChatGPT حول البحث
ﻻ يوجد ملخص باللغة العربية
We report crystal structure, electronic structure, and magnetism of manganese tetraboride, MnB4, synthesized under high-pressure high-temperature conditions. In contrast to superconducting FeB4 and metallic CrB4, which are both orthorhombic, MnB4 features a monoclinic crystal structure. Its lower symmetry originates from a Peierls distortion of the Mn chains. This distortion nearly opens the gap at the Fermi level, but despite the strong dimerization and the proximity of MnB4 to the insulating state, we find indications for a sizable paramagnetic effective moment of about 1.7 muB/f.u., ferromagnetic spin correlations and, even more surprisingly, a prominent electronic contribution to the specific heat. However, no magnetic order has been observed in standard thermodynamic measurements down to 2 K. Altogether, this renders MnB4 a structurally simple but microscopically enigmatic material; we argue that its properties may be influenced by electronic correlations.
قيم البحث
اقرأ أيضاً
The electronic structure of the neutral and singly charged Mg vacancy in MgO is investigated using density functional theory. For both defects, semilocal exchange correlation functionals such as the local spin density approximation incorrectly predic
t a delocalized degenerate ground state. In contrast functionals that take strong correlation effects into account predict a localized solution, in agreement with spin resonance experiments. Our results, obtained with the HSE hybrid, atomic self-interaction corrected and LDA+U functionals, provide a number of constraints to the possibility of ferromagnetism in hole doped MgO.
Single crystals of novel orthorhombic (space group Pnnm) iron tetraboride FeB4 were synthesised at pressures above 8 GPa and high temperatures. Magnetic susceptibility measurements demonstrated bulk superconductivity below 2.9 K. The putative isotope
effect on the superconducting critical temperature indicates that FeB4 is likely a phonon-mediated superconductor, which is unexpected in the light of previous knowledge on Fe-based superconductors. The discovered iron tetraboride is highly incompressible and has the nanoindentation hardness of 65(5) GPa, thus, it opens a new class of highly desirable materials combining advanced mechanical properties and superconductivity.
We investigate the interaction of two Mn ions in the dilute magnetic semiconductor GaMnAs using the variational envelope wave function approach within the framework of six band model of the valence band. We find that the effective interaction between
the Mn core spins at a typical separation d is strongly anisotropic for active Mn concentrations less than x = 1.3%, but it is almost isotropic for shorter distances (d < 13A). As a result, in unannealed and strongly compensated samples strong frustration effects must be present. We also verify that an effective Hamiltonian description can be used in the dilute limit, x < 1.3%, and extract the parameters of this effective Hamiltonian.
Transition-metal-oxide based resistance random access memory is a promising candidate for next-generation universal non-volatile memories. Searching and designing appropriate new materials used in the memories becomes an urgent task. Here, a new stru
cture with the TaO2 formula was predicted using evolutionary algorithms in combination with first-principles calculations. This new structure having a triclinic symmetry (T-TaO2) is both energetically and dynamically more favorable than the commonly believed rutile structure (R-TaO2). Our hybrid functional calculations show that T-TaO2 is a semiconductor with a band gap of 1.0 eV, while R-TaO2 is a metallic conductor. This large difference in electrical property makes TaO2 a potential candidate for resistance random access memory (RRAM). Furthermore, we have shown that T-TaO2 is actually a Peierls distorted R-TaO2 phase and the transition between these two structures is via a directional displacement of Ta atoms. The energy barrier for the reversible phase transition from R-TaO2 to T-TaO2 is 0.19 eV/atom and the other way around is 0.23 eV/atom, suggesting low power consumption for the resistance switch. The present findings provide a new mechanism for the resistance switch and will also stimulate experimental work to fabricate tantalum oxides based RRAM.
Orbital susceptibility for Bloch electrons is calculated for the first time up to the first order with respect to overlap integrals between the neighboring atomic orbitals, assuming single-band models. A general and rigorous theory of orbital suscept
ibility developed in the preceding paper is applied to single-band models in two-dimensional square and triangular lattices. In addition to the Landau-Peierls orbital susceptibility, it is found that there are comparable contributions from the Fermi surface and from the occupied states in the partially filled band called intraband atomic diamagnetism. This result means that the Peierls phase used in tight-binding models is insufficient as the effect of magnetic field.
سجل دخول لتتمكن من نشر تعليقات
التعليقات
جاري جلب التعليقات
سجل دخول لتتمكن من متابعة معايير البحث التي قمت باختيارها
