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Quantitative descriptions of the structure-thermal property correlation have been a bottleneck in designing materials with superb thermal properties. In the past decade, the first-principles phonon calculations using density functional…
We show that the low-temperature physics of molecular nanomagnets, contrary to the prevailing one-molecule picture, must be determined by the long-range magnetic ordering due to many-body dipolar interactions. The calculations here…
We develop a Magnetic Cluster Expansion (MCE) model for binary bcc and fcc Fe-Cr alloys, as well as for fcc Fe-Ni alloys, and apply it to the investigation of magnetic properties of these alloys over a broad interval of concentrations, and…
We estimate a statistical model to predict the superconducting critical temperature based on the features extracted from the superconductor's chemical formula. The statistical model gives reasonable out-of-sample predictions: $\pm 9.5$ K…
Various combinations of characteristic temperatures, such as the glass transition temperature, liquidus temperature, and crystallization temperature, have been proposed as predictions of the glass forming ability of metal alloys. We have…
Using a cluster extension of the dynamical mean-field theory, we show that strongly correlated metals subject to Hund's physics exhibit significant electronic structure modulations above magnetic transition temperatures. In particular, in a…
We calculate magnetic couplings in the $J_{pd}$ model for dilute magnets, in order both to identify the relevant parameters which control ferromagnetism and also to bridge the gap between first principle calculations and model approaches.…
We study the dependence of magnetic interactions and Curie temperature in Ni(1+x)MnSb system on the Ni concentration within the framework of the density-functional theory. The calculation of the exchange parameters is based on the…
We explain a profound complexity of magnetic interactions of some technologically relevant gadolinium intermetallics using an ab-initio electronic structure theory which includes disordered local moments and strong $f$-electron…
In addition to the double phase transition (with the Curie temperatures T_C=300K and T_{Ct}=144K), a low-temperature anomaly in the dependence of the magnetization is observed in the bulk magnetic graphite (with an average granular size of…
The interatomic exchange interactions and Curie temperatures in Ni-based full Heusler alloys Ni2MnX with X=Ga, In, Sn and Sb are studied within the framework of the density-functional theory. The calculation of the exchange parameters is…
Atomistic spin model simulations are immensely useful in determining temperature dependent magnetic prop- erties, but are known to give the incorrect dependence of the magnetization on temperature compared to exper- iment owing to their…
Predicting high temperature superconductors has long been a great challenge. A major difficulty is how to predict the transition temperature Tc of superconductors. Recently, progress in material informatics has led to a number of machine…
We present a model study of ferromagnetic films consisting of free Bloch electrons coupled to localized moments (Kondo lattice films). By mapping the local interaction onto an effective Heisenberg Hamiltonian we obtain temperature and…
The effective exchange interactions of magnetic overlayers Fe/Cu(001) and Co/Cu(001) covered by a Cu-cap layer of varying thickness were calculated in real space from first principles. The effective two-dimensional Heisenberg Hamiltonian…
Based on the first principle calculation, we propose a new class of high-$T_c$ half-heusler ferromagnets NiMnZ (Z = Si, P, Ge, As). The structural and magnetic properties are investigated through the calculation of the electronic structure,…
The two-dimensional (2D) van der Waals ferromagnetic semiconductors, such as CrI$_3$ and Cr$_2$Ge$_2$Te$_6$, and the 2D ferromagnetic metals, such as Fe$_3$GeTe$_2$ and MnSe$_2$, have been obtained in recent experiments and attracted a lot…
Precise thermal expansion and magnetostriction studies of the intermetallic compound Eu$_2$CuSi$_3$ in the temperature range between 5 and 300 K are presented. A clear sign of magnetic second order phase transition at the ferromagnetic…
We perform a computational screening for two-dimensional magnetic materials based on experimental bulk compounds present in the Inorganic Crystal Structure Database and Crystallography Open Database. A recently proposed geometric descriptor…
The magnetic properties of the compound Fe$_5$Si$_{1-x}$P$_{x}$B$_2$ have been studied, with a focus on the Curie temperature $T_\textrm{C}$, saturation magnetization $M_\textrm{S}$, and magnetocrystalline anisotropy. Field and temperature…